N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide

C55H70Cl2N12O8P2S — CID 155180101

IUPACN-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide
SMILESCOc1cc(P2(=O)CCN(C(=O)N(C)CC3=C(Cl)C(Nc4ccccc4P(C)(C)=O)=NC(Nc4ccc(N5CCC(N6CCOCC6)CC5)cc4OC)N3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C55H70Cl2N12O8P2S/c1-36(2)80(73,74)49-15-11-9-13-44(49)60-51-40(56)34-58-53(64-51)61-42-19-17-39(33-47(42)76-5)79(72)30-26-69(27-31-79)55(70)66(3)35-45-50(57)52(59-43-12-8-10-14-48(43)78(6,7)71)65-54(63-45)62-41-18-16-38(32-46(41)75-4)67-22-20-37(21-23-67)68-24-28-77-29-25-68/h8-19,32-34,36-37,54,62-63H,20-31,35H2,1-7H3,(H,59,65)(H2,58,60,61,64)
InChIKeyBHUXZCBSRGXUIV-UHFFFAOYSA-N
MW1192.16 g/mol
LogP8.68
Rot. Bonds17

About N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide

N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide (PubChem CID 155180101) has the molecular formula C55H70Cl2N12O8P2S and a molecular weight of 1192.16 g/mol. Its IUPAC name is N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide
PubChem CID155180101
Molecular FormulaC55H70Cl2N12O8P2S
Molecular Weight1192.16 g/mol
Exact Mass1190.40
IUPAC NameN-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide
SMILESCOc1cc(P2(=O)CCN(C(=O)N(C)CC3=C(Cl)C(Nc4ccccc4P(C)(C)=O)=NC(Nc4ccc(N5CCC(N6CCOCC6)CC5)cc4OC)N3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C55H70Cl2N12O8P2S/c1-36(2)80(73,74)49-15-11-9-13-44(49)60-51-40(56)34-58-53(64-51)61-42-19-17-39(33-47(42)76-5)79(72)30-26-69(27-31-79)55(70)66(3)35-45-50(57)52(59-43-12-8-10-14-48(43)78(6,7)71)65-54(63-45)62-41-18-16-38(32-46(41)75-4)67-22-20-37(21-23-67)68-24-28-77-29-25-68/h8-19,32-34,36-37,54,62-63H,20-31,35H2,1-7H3,(H,59,65)(H2,58,60,61,64)
InChIKeyBHUXZCBSRGXUIV-UHFFFAOYSA-N
XLogP8.68
TPSA224.29 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.16
LogP ≤ 58.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide?
The IUPAC name of N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide (CID 155180101) is N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide.
What is the SMILES notation for N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide?
The canonical SMILES for N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide is COc1cc(P2(=O)CCN(C(=O)N(C)CC3=C(Cl)C(Nc4ccccc4P(C)(C)=O)=NC(Nc4ccc(N5CCC(N6CCOCC6)CC5)cc4OC)N3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide?
The InChIKey is BHUXZCBSRGXUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70Cl2N12O8P2S/c1-36(2)80(73,74)49-15-11-9-13-44(49)60-51-40(56)34-58-53(64-51)61-42-19-17-39(33-47(42)76-5)79(72)30-26-69(27-31-79)55(70)66(3)35-45-50(57)52(59-43-12-8-10-14-48(43)78(6,7)71)65-54(63-45)62-41-18-16-38(32-46(41)75-4)67-22-20-37(21-23-67)68-24-28-77-29-25-68/h8-19,32-34,36-37,54,62-63H,20-31,35H2,1-7H3,(H,59,65)(H2,58,60,61,64).
What are the key properties of N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide?
N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide has a molecular weight of 1192.16 g/mol, XLogP of 8.68, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-4-(2-dimethylphosphorylanilino)-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,2-dihydropyrimidin-6-yl]methyl]-4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide is sourced from PubChem (CID 155180101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).