2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C26H31ClFN6OP — CID 155005215

IUPAC2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC4(CC3)CC(N)C4)c(F)c2)ncc1Cl
InChIInChI=1S/C26H31ClFN6OP/c1-36(2,35)23-6-4-3-5-21(23)32-24-19(27)16-30-25(33-24)31-18-7-8-22(20(28)13-18)34-11-9-26(10-12-34)14-17(29)15-26/h3-8,13,16-17H,9-12,14-15,29H2,1-2H3,(H2,30,31,32,33)
InChIKeyLWBCCGNKBLXHSX-UHFFFAOYSA-N
MW529.00 g/mol
LogP5.71
Rot. Bonds6

About 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 155005215) has the molecular formula C26H31ClFN6OP and a molecular weight of 529.00 g/mol. Its IUPAC name is 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID155005215
Molecular FormulaC26H31ClFN6OP
Molecular Weight529.00 g/mol
Exact Mass528.20
IUPAC Name2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC4(CC3)CC(N)C4)c(F)c2)ncc1Cl
InChIInChI=1S/C26H31ClFN6OP/c1-36(2,35)23-6-4-3-5-21(23)32-24-19(27)16-30-25(33-24)31-18-7-8-22(20(28)13-18)34-11-9-26(10-12-34)14-17(29)15-26/h3-8,13,16-17H,9-12,14-15,29H2,1-2H3,(H2,30,31,32,33)
InChIKeyLWBCCGNKBLXHSX-UHFFFAOYSA-N
XLogP5.71
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.00
LogP ≤ 55.71
H-Bond Donors ≤ 53
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'}

Analyze 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475667
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
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 56946521
6-Chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
CID 56946619
2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 142373140
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
CID 142373176
5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 155665807
5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 155665808
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768811
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
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 166633242

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 155005215) is 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC4(CC3)CC(N)C4)c(F)c2)ncc1Cl.
What is the InChIKey of 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LWBCCGNKBLXHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN6OP/c1-36(2,35)23-6-4-3-5-21(23)32-24-19(27)16-30-25(33-24)31-18-7-8-22(20(28)13-18)34-11-9-26(10-12-34)14-17(29)15-26/h3-8,13,16-17H,9-12,14-15,29H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 529.00 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2-amino-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155005215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).