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

C28H35ClFN6OP — CID 155005308

IUPAC5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN(C)C1CC2(CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3F)CC2)C1
InChIInChI=1S/C28H35ClFN6OP/c1-35(2)20-16-28(17-20)11-13-36(14-12-28)24-10-9-19(15-22(24)30)32-27-31-18-21(29)26(34-27)33-23-7-5-6-8-25(23)38(3,4)37/h5-10,15,18,20H,11-14,16-17H2,1-4H3,(H2,31,32,33,34)
InChIKeyDXAALAAZHYWLGY-UHFFFAOYSA-N
MW557.05 g/mol
LogP6.31
Rot. Bonds7

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

5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 155005308) has the molecular formula C28H35ClFN6OP and a molecular weight of 557.05 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID155005308
Molecular FormulaC28H35ClFN6OP
Molecular Weight557.05 g/mol
Exact Mass556.23
IUPAC Name5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN(C)C1CC2(CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3F)CC2)C1
InChIInChI=1S/C28H35ClFN6OP/c1-35(2)20-16-28(17-20)11-13-36(14-12-28)24-10-9-19(15-22(24)30)32-27-31-18-21(29)26(34-27)33-23-7-5-6-8-25(23)38(3,4)37/h5-10,15,18,20H,11-14,16-17H2,1-4H3,(H2,31,32,33,34)
InChIKeyDXAALAAZHYWLGY-UHFFFAOYSA-N
XLogP6.31
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 56.31
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'}

Analyze 5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-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
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-[3,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 166627739
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 155005308) is 5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN(C)C1CC2(CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3F)CC2)C1.
What is the InChIKey of 5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DXAALAAZHYWLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN6OP/c1-35(2)20-16-28(17-20)11-13-36(14-12-28)24-10-9-19(15-22(24)30)32-27-31-18-21(29)26(34-27)33-23-7-5-6-8-25(23)38(3,4)37/h5-10,15,18,20H,11-14,16-17H2,1-4H3,(H2,31,32,33,34).
What are the key properties of 5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 557.05 g/mol, XLogP of 6.31, 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-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-fluorophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155005308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).