2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine

C28H31N6PS — CID 143799129

IUPAC2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine
SMILESNC(c1ccccc1)C1CCN(Sc2ccc(Nc3nccc(Nc4ccc(P)cc4)n3)cc2)CC1
InChIInChI=1S/C28H31N6PS/c29-27(20-4-2-1-3-5-20)21-15-18-34(19-16-21)36-25-12-8-23(9-13-25)32-28-30-17-14-26(33-28)31-22-6-10-24(35)11-7-22/h1-14,17,21,27H,15-16,18-19,29,35H2,(H2,30,31,32,33)
InChIKeyDNUPYFUZEAUADQ-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.88
Rot. Bonds8

About 2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine

2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine (PubChem CID 143799129) has the molecular formula C28H31N6PS and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine
PubChem CID143799129
Molecular FormulaC28H31N6PS
Molecular Weight514.64 g/mol
Exact Mass514.21
IUPAC Name2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine
SMILESNC(c1ccccc1)C1CCN(Sc2ccc(Nc3nccc(Nc4ccc(P)cc4)n3)cc2)CC1
InChIInChI=1S/C28H31N6PS/c29-27(20-4-2-1-3-5-20)21-15-18-34(19-16-21)36-25-12-8-23(9-13-25)32-28-30-17-14-26(33-28)31-22-6-10-24(35)11-7-22/h1-14,17,21,27H,15-16,18-19,29,35H2,(H2,30,31,32,33)
InChIKeyDNUPYFUZEAUADQ-UHFFFAOYSA-N
XLogP5.88
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine (CID 143799129) is 2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine is NC(c1ccccc1)C1CCN(Sc2ccc(Nc3nccc(Nc4ccc(P)cc4)n3)cc2)CC1.
What is the InChIKey of 2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DNUPYFUZEAUADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N6PS/c29-27(20-4-2-1-3-5-20)21-15-18-34(19-16-21)36-25-12-8-23(9-13-25)32-28-30-17-14-26(33-28)31-22-6-10-24(35)11-7-22/h1-14,17,21,27H,15-16,18-19,29,35H2,(H2,30,31,32,33).
What are the key properties of 2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine?
2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine has a molecular weight of 514.64 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143799129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).