[4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone

C55H68Cl2N12O7P2S — CID 146717745

IUPAC[4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone
SMILESCOc1cc(N2CCC(N3CCN(Cc4nc(Nc5ccc(P(C)(C)=O)cc5)nc(Nc5ccccc5S(=O)(=O)C(C)C)c4Cl)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)N3CCP(C)(=O)CC3)cc2OC)n1
InChIInChI=1S/C55H68Cl2N12O7P2S/c1-36(2)79(73,74)49-11-9-8-10-45(49)61-52-50(57)46(63-55(65-52)59-38-13-16-41(17-14-38)77(5,6)71)35-66-24-26-68(27-25-66)39-20-22-67(23-21-39)40-15-19-44(48(33-40)76-4)62-54-58-34-42(56)51(64-54)60-43-18-12-37(32-47(43)75-3)53(70)69-28-30-78(7,72)31-29-69/h8-19,32-34,36,39H,20-31,35H2,1-7H3,(H2,58,60,62,64)(H2,59,61,63,65)
InChIKeyRECVVJAAFGQHKN-UHFFFAOYSA-N
MW1174.15 g/mol
LogP10.23
Rot. Bonds18

About [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone

[4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone (PubChem CID 146717745) has the molecular formula C55H68Cl2N12O7P2S and a molecular weight of 1174.15 g/mol. Its IUPAC name is [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone
PubChem CID146717745
Molecular FormulaC55H68Cl2N12O7P2S
Molecular Weight1174.15 g/mol
Exact Mass1172.39
IUPAC Name[4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone
SMILESCOc1cc(N2CCC(N3CCN(Cc4nc(Nc5ccc(P(C)(C)=O)cc5)nc(Nc5ccccc5S(=O)(=O)C(C)C)c4Cl)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)N3CCP(C)(=O)CC3)cc2OC)n1
InChIInChI=1S/C55H68Cl2N12O7P2S/c1-36(2)79(73,74)49-11-9-8-10-45(49)61-52-50(57)46(63-55(65-52)59-38-13-16-41(17-14-38)77(5,6)71)35-66-24-26-68(27-25-66)39-20-22-67(23-21-39)40-15-19-44(48(33-40)76-4)62-54-58-34-42(56)51(64-54)60-43-18-12-37(32-47(43)75-3)53(70)69-28-30-78(7,72)31-29-69/h8-19,32-34,36,39H,20-31,35H2,1-7H3,(H2,58,60,62,64)(H2,59,61,63,65)
InChIKeyRECVVJAAFGQHKN-UHFFFAOYSA-N
XLogP10.23
TPSA216.45 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.15
LogP ≤ 510.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone?
The IUPAC name of [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone (CID 146717745) is [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone?
The canonical SMILES for [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone is COc1cc(N2CCC(N3CCN(Cc4nc(Nc5ccc(P(C)(C)=O)cc5)nc(Nc5ccccc5S(=O)(=O)C(C)C)c4Cl)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)N3CCP(C)(=O)CC3)cc2OC)n1.
What is the InChIKey of [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone?
The InChIKey is RECVVJAAFGQHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68Cl2N12O7P2S/c1-36(2)79(73,74)49-11-9-8-10-45(49)61-52-50(57)46(63-55(65-52)59-38-13-16-41(17-14-38)77(5,6)71)35-66-24-26-68(27-25-66)39-20-22-67(23-21-39)40-15-19-44(48(33-40)76-4)62-54-58-34-42(56)51(64-54)60-43-18-12-37(32-47(43)75-3)53(70)69-28-30-78(7,72)31-29-69/h8-19,32-34,36,39H,20-31,35H2,1-7H3,(H2,58,60,62,64)(H2,59,61,63,65).
What are the key properties of [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone?
[4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone has a molecular weight of 1174.15 g/mol, XLogP of 10.23, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-2-[4-[4-[4-[[5-chloro-2-(4-dimethylphosphorylanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone is sourced from PubChem (CID 146717745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).