N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C31H40N7O2P — CID 155183853

IUPACN-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC2(CC1)CC(N(C)C)C2
InChIInChI=1S/C31H40N7O2P/c1-6-29(39)35-25-19-22(11-12-26(25)38-17-14-31(15-18-38)20-23(21-31)37(2)3)33-30-32-16-13-28(36-30)34-24-9-7-8-10-27(24)41(4,5)40/h6-13,16,19,23H,1,14-15,17-18,20-21H2,2-5H3,(H,35,39)(H2,32,33,34,36)
InChIKeyZURNYFZEBCUXQN-UHFFFAOYSA-N
MW573.68 g/mol
LogP5.65
Rot. Bonds9

About N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 155183853) has the molecular formula C31H40N7O2P and a molecular weight of 573.68 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID155183853
Molecular FormulaC31H40N7O2P
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC NameN-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC2(CC1)CC(N(C)C)C2
InChIInChI=1S/C31H40N7O2P/c1-6-29(39)35-25-19-22(11-12-26(25)38-17-14-31(15-18-38)20-23(21-31)37(2)3)33-30-32-16-13-28(36-30)34-24-9-7-8-10-27(24)41(4,5)40/h6-13,16,19,23H,1,14-15,17-18,20-21H2,2-5H3,(H,35,39)(H2,32,33,34,36)
InChIKeyZURNYFZEBCUXQN-UHFFFAOYSA-N
XLogP5.65
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine
CID 165067981
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
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355
sodium;1-N-[2-(dimethylamino)ethyl]-4-N-[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride
CID 165079702
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111
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
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]phenyl]prop-2-enamide
CID 162512878
4-N-(2-dimethylphosphorylphenyl)-2-N-prop-1-en-2-ylpyrimidine-2,4-diamine
CID 142365892
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
CID 122475612
N-[5-[[4-[[(3S,3aS,6aR)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]prop-2-enamide
CID 170370268

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC2(CC1)CC(N(C)C)C2.
What is the InChIKey of N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is ZURNYFZEBCUXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N7O2P/c1-6-29(39)35-25-19-22(11-12-26(25)38-17-14-31(15-18-38)20-23(21-31)37(2)3)33-30-32-16-13-28(36-30)34-24-9-7-8-10-27(24)41(4,5)40/h6-13,16,19,23H,1,14-15,17-18,20-21H2,2-5H3,(H,35,39)(H2,32,33,34,36).
What are the key properties of N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 573.68 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155183853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).