3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one

C20H22N6OS — CID 154653461

IUPAC3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-c4c[nH]ccc4=O)cn3)C2)nc1
InChIInChI=1S/C20H22N6OS/c1-28-16-10-23-20(24-11-16)26-15-4-3-14(8-15)25-19-5-2-13(9-22-19)17-12-21-7-6-18(17)27/h2,5-7,9-12,14-15H,3-4,8H2,1H3,(H,21,27)(H,22,25)(H,23,24,26)/t14-,15-/m0/s1
InChIKeyRUXNKSHWUALCBK-GJZGRUSLSA-N
MW394.50 g/mol
LogP3.39
Rot. Bonds6

About 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one

3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one (PubChem CID 154653461) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one
PubChem CID154653461
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-c4c[nH]ccc4=O)cn3)C2)nc1
InChIInChI=1S/C20H22N6OS/c1-28-16-10-23-20(24-11-16)26-15-4-3-14(8-15)25-19-5-2-13(9-22-19)17-12-21-7-6-18(17)27/h2,5-7,9-12,14-15H,3-4,8H2,1H3,(H,21,27)(H,22,25)(H,23,24,26)/t14-,15-/m0/s1
InChIKeyRUXNKSHWUALCBK-GJZGRUSLSA-N
XLogP3.39
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one?
The IUPAC name of 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one (CID 154653461) is 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one?
The canonical SMILES for 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-c4c[nH]ccc4=O)cn3)C2)nc1.
What is the InChIKey of 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one?
The InChIKey is RUXNKSHWUALCBK-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-28-16-10-23-20(24-11-16)26-15-4-3-14(8-15)25-19-5-2-13(9-22-19)17-12-21-7-6-18(17)27/h2,5-7,9-12,14-15H,3-4,8H2,1H3,(H,21,27)(H,22,25)(H,23,24,26)/t14-,15-/m0/s1.
What are the key properties of 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one?
3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one has a molecular weight of 394.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1H-pyridin-4-one is sourced from PubChem (CID 154653461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).