5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C25H31ClFN6OP — CID 139406664

IUPAC5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2F)CC1
InChIInChI=1S/C25H31ClFN6OP/c1-32(2)18-11-13-33(14-12-18)22-10-9-17(15-20(22)27)29-25-28-16-19(26)24(31-25)30-21-7-5-6-8-23(21)35(3,4)34/h5-10,15-16,18H,11-14H2,1-4H3,(H2,28,29,30,31)
InChIKeyUJKQOZXIYSOSIU-UHFFFAOYSA-N
MW516.99 g/mol
LogP5.53
Rot. Bonds7

About 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 139406664) has the molecular formula C25H31ClFN6OP and a molecular weight of 516.99 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID139406664
Molecular FormulaC25H31ClFN6OP
Molecular Weight516.99 g/mol
Exact Mass516.20
IUPAC Name5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2F)CC1
InChIInChI=1S/C25H31ClFN6OP/c1-32(2)18-11-13-33(14-12-18)22-10-9-17(15-20(22)27)29-25-28-16-19(26)24(31-25)30-21-7-5-6-8-23(21)35(3,4)34/h5-10,15-16,18H,11-14H2,1-4H3,(H2,28,29,30,31)
InChIKeyUJKQOZXIYSOSIU-UHFFFAOYSA-N
XLogP5.53
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.99
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

Bisanilinopyrimidine, 9j
CID 70702157
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-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 667926
5-fluoro-N,N'-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
CID 131801160
CID 131801160
Bisanilinopyrimidine, 3p
CID 70702128
Bisanilinopyrimidine, 6l
CID 70702141
N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propanamide
CID 134130572
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
N2,N4-bis(3-aminophenyl)-5-fluoro-2,4-primidinediamine
CID 10215022
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 56946521

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 139406664) is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN(C)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2F)CC1.
What is the InChIKey of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is UJKQOZXIYSOSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN6OP/c1-32(2)18-11-13-33(14-12-18)22-10-9-17(15-20(22)27)29-25-28-16-19(26)24(31-25)30-21-7-5-6-8-23(21)35(3,4)34/h5-10,15-16,18H,11-14H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 516.99 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 139406664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).