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

C28H35Cl3N7OP — CID 166627739

IUPAC5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCN(C2CCN(c3c(Cl)cc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
InChIInChI=1S/C28H35Cl3N7OP/c1-36-12-14-37(15-13-36)20-8-10-38(11-9-20)26-21(29)16-19(17-22(26)30)33-28-32-18-23(31)27(35-28)34-24-6-4-5-7-25(24)40(2,3)39/h4-7,16-18,20H,8-15H2,1-3H3,(H2,32,33,34,35)
InChIKeyMETIKVVBMICNBV-UHFFFAOYSA-N
MW622.97 g/mol
LogP6.39
Rot. Bonds7

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

5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 166627739) has the molecular formula C28H35Cl3N7OP and a molecular weight of 622.97 g/mol. Its IUPAC name is 5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID166627739
Molecular FormulaC28H35Cl3N7OP
Molecular Weight622.97 g/mol
Exact Mass621.17
IUPAC Name5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCN(C2CCN(c3c(Cl)cc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
InChIInChI=1S/C28H35Cl3N7OP/c1-36-12-14-37(15-13-36)20-8-10-38(11-9-20)26-21(29)16-19(17-22(26)30)33-28-32-18-23(31)27(35-28)34-24-6-4-5-7-25(24)40(2,3)39/h4-7,16-18,20H,8-15H2,1-3H3,(H2,32,33,34,35)
InChIKeyMETIKVVBMICNBV-UHFFFAOYSA-N
XLogP6.39
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.97
LogP ≤ 56.39
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'}

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

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Related Compounds

5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163184841
5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 166627448
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
3-(2,6-Dichlorophenyl)-1-methyl-1-(6-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)urea
CID 44412870
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 56946521
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
CID 141464441
8-(4-Aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360582
3-(2-Chlorophenyl)-1-methyl-1-(6-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)urea
CID 44412577
1-[4-[(2-Aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride
CID 44532869
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
CID 162643045
5-chloro-2-N-[3-(difluoromethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 166628478
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
CID 166632620

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 166627739) is 5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN1CCN(C2CCN(c3c(Cl)cc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1.
What is the InChIKey of 5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is METIKVVBMICNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl3N7OP/c1-36-12-14-37(15-13-36)20-8-10-38(11-9-20)26-21(29)16-19(17-22(26)30)33-28-32-18-23(31)27(35-28)34-24-6-4-5-7-25(24)40(2,3)39/h4-7,16-18,20H,8-15H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 622.97 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166627739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).