2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride

C64H83Cl3N14O4P2 — CID 164954256

IUPAC2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC2(CC1)CC(N(C)C)C2.CN(C)C1CC2(CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3N)CC2)C1
InChIInChI=1S/C32H41ClN7O2P.C28H37ClN7OP.C4H5ClO/c1-21(2)30(41)37-26-17-22(11-12-27(26)40-15-13-32(14-16-40)18-23(19-32)39(3)4)35-31-34-20-24(33)29(38-31)36-25-9-7-8-10-28(25)43(5,6)42;1-35(2)20-16-28(17-20)11-13-36(14-12-28)24-10-9-19(15-22(24)30)32-27-31-18-21(29)26(34-27)33-23-7-5-6-8-25(23)38(3,4)37;1-3(2)4(5)6/h7-12,17,20,23H,1,13-16,18-19H2,2-6H3,(H,37,41)(H2,34,35,36,38);5-10,15,18,20H,11-14,16-17,30H2,1-4H3,(H2,31,32,33,34);1H2,2H3
InChIKeyAYLXBGAMSIHYOG-UHFFFAOYSA-N
MW1280.77 g/mol
LogP13.78
Rot. Bonds17

About 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride

2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride (PubChem CID 164954256) has the molecular formula C64H83Cl3N14O4P2 and a molecular weight of 1280.77 g/mol. Its IUPAC name is 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride.

Molecular Properties

Compound Name2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride
PubChem CID164954256
Molecular FormulaC64H83Cl3N14O4P2
Molecular Weight1280.77 g/mol
Exact Mass1278.53
IUPAC Name2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC2(CC1)CC(N(C)C)C2.CN(C)C1CC2(CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3N)CC2)C1
InChIInChI=1S/C32H41ClN7O2P.C28H37ClN7OP.C4H5ClO/c1-21(2)30(41)37-26-17-22(11-12-27(26)40-15-13-32(14-16-40)18-23(19-32)39(3)4)35-31-34-20-24(33)29(38-31)36-25-9-7-8-10-28(25)43(5,6)42;1-35(2)20-16-28(17-20)11-13-36(14-12-28)24-10-9-19(15-22(24)30)32-27-31-18-21(29)26(34-27)33-23-7-5-6-8-25(23)38(3,4)37;1-3(2)4(5)6/h7-12,17,20,23H,1,13-16,18-19H2,2-6H3,(H,37,41)(H2,34,35,36,38);5-10,15,18,20H,11-14,16-17,30H2,1-4H3,(H2,31,32,33,34);1H2,2H3
InChIKeyAYLXBGAMSIHYOG-UHFFFAOYSA-N
XLogP13.78
TPSA218.97 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001280.77
LogP ≤ 513.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride with MolForge

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Related Compounds

N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 155183853
2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
CID 155183929
tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate
CID 163463687
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
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(2-methoxyethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175210555
2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155005239
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-methyloxirane-2-carboxamide;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-methylprop-2-enamide
CID 158362113
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856611
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

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride?
The IUPAC name of 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride (CID 164954256) is 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride.
What is the SMILES notation for 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride?
The canonical SMILES for 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride is C=C(C)C(=O)Cl.C=C(C)C(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC2(CC1)CC(N(C)C)C2.CN(C)C1CC2(CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3N)CC2)C1.
What is the InChIKey of 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride?
The InChIKey is AYLXBGAMSIHYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN7O2P.C28H37ClN7OP.C4H5ClO/c1-21(2)30(41)37-26-17-22(11-12-27(26)40-15-13-32(14-16-40)18-23(19-32)39(3)4)35-31-34-20-24(33)29(38-31)36-25-9-7-8-10-28(25)43(5,6)42;1-35(2)20-16-28(17-20)11-13-36(14-12-28)24-10-9-19(15-22(24)30)32-27-31-18-21(29)26(34-27)33-23-7-5-6-8-25(23)38(3,4)37;1-3(2)4(5)6/h7-12,17,20,23H,1,13-16,18-19H2,2-6H3,(H,37,41)(H2,34,35,36,38);5-10,15,18,20H,11-14,16-17,30H2,1-4H3,(H2,31,32,33,34);1H2,2H3.
What are the key properties of 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride?
2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride has a molecular weight of 1280.77 g/mol, XLogP of 13.78, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride is sourced from PubChem (CID 164954256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).