4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine

C23H25ClF2N6S2 — CID 145421164

IUPAC4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine
SMILESCSSC1CCN(c2nc(C(F)(F)c3ccccc3)nc(N(N)Cc3ccccc3Cl)c2N)C1
InChIInChI=1S/C23H25ClF2N6S2/c1-33-34-17-11-12-31(14-17)20-19(27)21(32(28)13-15-7-5-6-10-18(15)24)30-22(29-20)23(25,26)16-8-3-2-4-9-16/h2-10,17H,11-14,27-28H2,1H3
InChIKeyQWCOBTXZRWPUEX-UHFFFAOYSA-N
MW523.08 g/mol
LogP5.32
Rot. Bonds8

About 4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine

4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine (PubChem CID 145421164) has the molecular formula C23H25ClF2N6S2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine
PubChem CID145421164
Molecular FormulaC23H25ClF2N6S2
Molecular Weight523.08 g/mol
Exact Mass522.12
IUPAC Name4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine
SMILESCSSC1CCN(c2nc(C(F)(F)c3ccccc3)nc(N(N)Cc3ccccc3Cl)c2N)C1
InChIInChI=1S/C23H25ClF2N6S2/c1-33-34-17-11-12-31(14-17)20-19(27)21(32(28)13-15-7-5-6-10-18(15)24)30-22(29-20)23(25,26)16-8-3-2-4-9-16/h2-10,17H,11-14,27-28H2,1H3
InChIKeyQWCOBTXZRWPUEX-UHFFFAOYSA-N
XLogP5.32
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine
CID 145421129
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
CID 144802580
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine
CID 144802519
1-[5-amino-2-[difluoro(phenyl)methyl]-6-hydrazinylpyrimidin-4-yl]pyrrolidin-3-ol
CID 145421224
1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol
CID 144802567
4-[amino-[(2-chlorophenyl)methyl]amino]-2-tert-butyl-6-(2-methylpyrazol-3-yl)pyrimidin-5-amine
CID 137382596
[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
CID 145421188
4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine
CID 147423998
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline
CID 71689078
4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine
CID 144802586
[4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium
CID 163434925
4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
CID 144802563

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine?
The IUPAC name of 4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine (CID 145421164) is 4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine.
What is the SMILES notation for 4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine?
The canonical SMILES for 4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine is CSSC1CCN(c2nc(C(F)(F)c3ccccc3)nc(N(N)Cc3ccccc3Cl)c2N)C1.
What is the InChIKey of 4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine?
The InChIKey is QWCOBTXZRWPUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N6S2/c1-33-34-17-11-12-31(14-17)20-19(27)21(32(28)13-15-7-5-6-10-18(15)24)30-22(29-20)23(25,26)16-8-3-2-4-9-16/h2-10,17H,11-14,27-28H2,1H3.
What are the key properties of 4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine?
4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine has a molecular weight of 523.08 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine is sourced from PubChem (CID 145421164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).