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

C32H43ClN7O3P — CID 175211970

IUPAC5-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
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3OC3CCOC3)CC2)CC1
InChIInChI=1S/C32H43ClN7O3P/c1-38-15-17-39(18-16-38)24-10-13-40(14-11-24)28-9-8-23(20-29(28)43-25-12-19-42-22-25)35-32-34-21-26(33)31(37-32)36-27-6-4-5-7-30(27)44(2,3)41/h4-9,20-21,24-25H,10-19,22H2,1-3H3,(H2,34,35,36,37)
InChIKeyXZUYLDPERBBVIH-UHFFFAOYSA-N
MW640.17 g/mol
LogP5.25
Rot. Bonds9

About 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

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 (PubChem CID 175211970) has the molecular formula C32H43ClN7O3P and a molecular weight of 640.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID175211970
Molecular FormulaC32H43ClN7O3P
Molecular Weight640.17 g/mol
Exact Mass639.29
IUPAC Name5-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
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3OC3CCOC3)CC2)CC1
InChIInChI=1S/C32H43ClN7O3P/c1-38-15-17-39(18-16-38)24-10-13-40(14-11-24)28-9-8-23(20-29(28)43-25-12-19-42-22-25)35-32-34-21-26(33)31(37-32)36-27-6-4-5-7-30(27)44(2,3)41/h4-9,20-21,24-25H,10-19,22H2,1-3H3,(H2,34,35,36,37)
InChIKeyXZUYLDPERBBVIH-UHFFFAOYSA-N
XLogP5.25
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.17
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3OC3CCOC3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is XZUYLDPERBBVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN7O3P/c1-38-15-17-39(18-16-38)24-10-13-40(14-11-24)28-9-8-23(20-29(28)43-25-12-19-42-22-25)35-32-34-21-26(33)31(37-32)36-27-6-4-5-7-30(27)44(2,3)41/h4-9,20-21,24-25H,10-19,22H2,1-3H3,(H2,34,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 640.17 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175211970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).