(5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one

C25H29N7OS — CID 89015216

IUPAC(5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2CCN(c3cncnc3)CC2)[C@@](C)(c2cc(-c3cccc(N)c3)cs2)N=C1N
InChIInChI=1S/C25H29N7OS/c1-25(21-11-18(14-34-21)17-4-3-5-19(26)10-17)22(23(33)31(2)24(27)30-25)16-6-8-32(9-7-16)20-12-28-15-29-13-20/h3-5,10-16,22H,6-9,26H2,1-2H3,(H2,27,30)/t22-,25-/m1/s1
InChIKeyONELFWPTMJJDIL-RCZVLFRGSA-N
MW475.62 g/mol
LogP3.32
Rot. Bonds4

About (5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one

(5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one (PubChem CID 89015216) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is (5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one
PubChem CID89015216
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name(5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2CCN(c3cncnc3)CC2)[C@@](C)(c2cc(-c3cccc(N)c3)cs2)N=C1N
InChIInChI=1S/C25H29N7OS/c1-25(21-11-18(14-34-21)17-4-3-5-19(26)10-17)22(23(33)31(2)24(27)30-25)16-6-8-32(9-7-16)20-12-28-15-29-13-20/h3-5,10-16,22H,6-9,26H2,1-2H3,(H2,27,30)/t22-,25-/m1/s1
InChIKeyONELFWPTMJJDIL-RCZVLFRGSA-N
XLogP3.32
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one (CID 89015216) is (5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one is CN1C(=O)[C@@H](C2CCN(c3cncnc3)CC2)[C@@](C)(c2cc(-c3cccc(N)c3)cs2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one?
The InChIKey is ONELFWPTMJJDIL-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-25(21-11-18(14-34-21)17-4-3-5-19(26)10-17)22(23(33)31(2)24(27)30-25)16-6-8-32(9-7-16)20-12-28-15-29-13-20/h3-5,10-16,22H,6-9,26H2,1-2H3,(H2,27,30)/t22-,25-/m1/s1.
What are the key properties of (5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one?
(5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one has a molecular weight of 475.62 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 89015216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).