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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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).