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

C29H39ClN7OP — CID 166631248

IUPAC5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C29H39ClN7OP/c1-21-19-22(9-10-26(21)37-13-11-23(12-14-37)36-17-15-35(2)16-18-36)32-29-31-20-24(30)28(34-29)33-25-7-5-6-8-27(25)39(3,4)38/h5-10,19-20,23H,11-18H2,1-4H3,(H2,31,32,33,34)
InChIKeyAFIJTZLVCCKWKO-UHFFFAOYSA-N
MW568.11 g/mol
LogP5.39
Rot. Bonds7

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

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 166631248) has the molecular formula C29H39ClN7OP and a molecular weight of 568.11 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
PubChem CID166631248
Molecular FormulaC29H39ClN7OP
Molecular Weight568.11 g/mol
Exact Mass567.26
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C29H39ClN7OP/c1-21-19-22(9-10-26(21)37-13-11-23(12-14-37)36-17-15-35(2)16-18-36)32-29-31-20-24(30)28(34-29)33-25-7-5-6-8-27(25)39(3,4)38/h5-10,19-20,23H,11-18H2,1-4H3,(H2,31,32,33,34)
InChIKeyAFIJTZLVCCKWKO-UHFFFAOYSA-N
XLogP5.39
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.11
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 166631248) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-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-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is AFIJTZLVCCKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN7OP/c1-21-19-22(9-10-26(21)37-13-11-23(12-14-37)36-17-15-35(2)16-18-36)32-29-31-20-24(30)28(34-29)33-25-7-5-6-8-27(25)39(3,4)38/h5-10,19-20,23H,11-18H2,1-4H3,(H2,31,32,33,34).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 568.11 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166631248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).