sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride

C65H84Cl3N14NaO9P2 — CID 164966609

IUPACsodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CC2(CCC(N(C)C)CC2)C1.COc1cc(N2CC3(CCC(N(C)C)CC3)C2)c(N)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.O=CO[O-].[Na+]
InChIInChI=1S/C32H41ClN7O3P.C29H39ClN7O2P.C3H3ClO.CH2O3.Na/c1-7-29(41)35-24-16-25(27(43-4)17-26(24)40-19-32(20-40)14-12-21(13-15-32)39(2)3)37-31-34-18-22(33)30(38-31)36-23-10-8-9-11-28(23)44(5,6)42;1-36(2)19-10-12-29(13-11-19)17-37(18-29)24-15-25(39-3)23(14-21(24)31)34-28-32-16-20(30)27(35-28)33-22-8-6-7-9-26(22)40(4,5)38;1-2-3(4)5;2-1-4-3;/h7-11,16-18,21H,1,12-15,19-20H2,2-6H3,(H,35,41)(H2,34,36,37,38);6-9,14-16,19H,10-13,17-18,31H2,1-5H3,(H2,32,33,34,35);2H,1H2;1,3H;/q;;;;+1/p-1
InChIKeyCOIUAOAYXDKTAU-UHFFFAOYSA-M
MW1396.77 g/mol
LogP8.45
Rot. Bonds20

About sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride

sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride (PubChem CID 164966609) has the molecular formula C65H84Cl3N14NaO9P2 and a molecular weight of 1396.77 g/mol. Its IUPAC name is sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride.

Molecular Properties

Compound Namesodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride
PubChem CID164966609
Molecular FormulaC65H84Cl3N14NaO9P2
Molecular Weight1396.77 g/mol
Exact Mass1394.50
IUPAC Namesodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CC2(CCC(N(C)C)CC2)C1.COc1cc(N2CC3(CCC(N(C)C)CC3)C2)c(N)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.O=CO[O-].[Na+]
InChIInChI=1S/C32H41ClN7O3P.C29H39ClN7O2P.C3H3ClO.CH2O3.Na/c1-7-29(41)35-24-16-25(27(43-4)17-26(24)40-19-32(20-40)14-12-21(13-15-32)39(2)3)37-31-34-18-22(33)30(38-31)36-23-10-8-9-11-28(23)44(5,6)42;1-36(2)19-10-12-29(13-11-19)17-37(18-29)24-15-25(39-3)23(14-21(24)31)34-28-32-16-20(30)27(35-28)33-22-8-6-7-9-26(22)40(4,5)38;1-2-3(4)5;2-1-4-3;/h7-11,16-18,21H,1,12-15,19-20H2,2-6H3,(H,35,41)(H2,34,36,37,38);6-9,14-16,19H,10-13,17-18,31H2,1-5H3,(H2,32,33,34,35);2H,1H2;1,3H;/q;;;;+1/p-1
InChIKeyCOIUAOAYXDKTAU-UHFFFAOYSA-M
XLogP8.45
TPSA286.79 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001396.77
LogP ≤ 58.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride with MolForge

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Related Compounds

N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide
CID 155184002
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
CID 118147709
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 89156464
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide
CID 118129114
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide
CID 176856572
5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163733163
N-[5-[[4-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464504
(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
CID 118129355
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enamide
CID 118129145
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 87055351

Frequently Asked Questions

What is the IUPAC name of sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride?
The IUPAC name of sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride (CID 164966609) is sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride.
What is the SMILES notation for sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride?
The canonical SMILES for sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CC2(CCC(N(C)C)CC2)C1.COc1cc(N2CC3(CCC(N(C)C)CC3)C2)c(N)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.O=CO[O-].[Na+].
What is the InChIKey of sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride?
The InChIKey is COIUAOAYXDKTAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H41ClN7O3P.C29H39ClN7O2P.C3H3ClO.CH2O3.Na/c1-7-29(41)35-24-16-25(27(43-4)17-26(24)40-19-32(20-40)14-12-21(13-15-32)39(2)3)37-31-34-18-22(33)30(38-31)36-23-10-8-9-11-28(23)44(5,6)42;1-36(2)19-10-12-29(13-11-19)17-37(18-29)24-15-25(39-3)23(14-21(24)31)34-28-32-16-20(30)27(35-28)33-22-8-6-7-9-26(22)40(4,5)38;1-2-3(4)5;2-1-4-3;/h7-11,16-18,21H,1,12-15,19-20H2,2-6H3,(H,35,41)(H2,34,36,37,38);6-9,14-16,19H,10-13,17-18,31H2,1-5H3,(H2,32,33,34,35);2H,1H2;1,3H;/q;;;;+1/p-1.
What are the key properties of sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride?
sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride has a molecular weight of 1396.77 g/mol, XLogP of 8.45, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-N-[5-amino-4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-4-methoxyphenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride is sourced from PubChem (CID 164966609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).