5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C31H43ClN7O4P — CID 163206458

IUPAC5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCOCCOc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(OC)OC)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C31H43ClN7O4P/c1-37-15-17-38(18-16-37)24-11-13-39(14-12-24)27-10-9-23(21-28(27)43-20-19-40-2)34-31-33-22-25(32)30(36-31)35-26-7-5-6-8-29(26)44(41-3)42-4/h5-10,21-22,24H,11-20H2,1-4H3,(H2,33,34,35,36)
InChIKeyVRTATQSBKCQODY-UHFFFAOYSA-N
MW644.16 g/mol
LogP5.09
Rot. Bonds13

About 5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 163206458) has the molecular formula C31H43ClN7O4P and a molecular weight of 644.16 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
PubChem CID163206458
Molecular FormulaC31H43ClN7O4P
Molecular Weight644.16 g/mol
Exact Mass643.28
IUPAC Name5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCOCCOc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(OC)OC)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C31H43ClN7O4P/c1-37-15-17-38(18-16-37)24-11-13-39(14-12-24)27-10-9-23(21-28(27)43-20-19-40-2)34-31-33-22-25(32)30(36-31)35-26-7-5-6-8-29(26)44(41-3)42-4/h5-10,21-22,24H,11-20H2,1-4H3,(H2,33,34,35,36)
InChIKeyVRTATQSBKCQODY-UHFFFAOYSA-N
XLogP5.09
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.16
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(2-methoxyethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175210555
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(oxolan-3-yloxy)phenyl]pyrimidine-2,4-diamine
CID 175211970
5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine
CID 162715760
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281617
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547374
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395140
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547356
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 163206458) is 5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is COCCOc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(OC)OC)n2)ccc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is VRTATQSBKCQODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN7O4P/c1-37-15-17-38(18-16-37)24-11-13-39(14-12-24)27-10-9-23(21-28(27)43-20-19-40-2)34-31-33-22-25(32)30(36-31)35-26-7-5-6-8-29(26)44(41-3)42-4/h5-10,21-22,24H,11-20H2,1-4H3,(H2,33,34,35,36).
What are the key properties of 5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 644.16 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163206458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).