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

C20H26N6OS — CID 154653665

IUPAC1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(N4CCCCC4=O)cn3)C2)nc1
InChIInChI=1S/C20H26N6OS/c1-28-17-12-22-20(23-13-17)25-15-6-5-14(10-15)24-18-8-7-16(11-21-18)26-9-3-2-4-19(26)27/h7-8,11-15H,2-6,9-10H2,1H3,(H,21,24)(H,22,23,25)/t14-,15-/m0/s1
InChIKeyKFSKCBCPXUJMSU-GJZGRUSLSA-N
MW398.54 g/mol
LogP3.56
Rot. Bonds6

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

1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one (PubChem CID 154653665) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one
PubChem CID154653665
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(N4CCCCC4=O)cn3)C2)nc1
InChIInChI=1S/C20H26N6OS/c1-28-17-12-22-20(23-13-17)25-15-6-5-14(10-15)24-18-8-7-16(11-21-18)26-9-3-2-4-19(26)27/h7-8,11-15H,2-6,9-10H2,1H3,(H,21,24)(H,22,23,25)/t14-,15-/m0/s1
InChIKeyKFSKCBCPXUJMSU-GJZGRUSLSA-N
XLogP3.56
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one (CID 154653665) is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(N4CCCCC4=O)cn3)C2)nc1.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one?
The InChIKey is KFSKCBCPXUJMSU-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-28-17-12-22-20(23-13-17)25-15-6-5-14(10-15)24-18-8-7-16(11-21-18)26-9-3-2-4-19(26)27/h7-8,11-15H,2-6,9-10H2,1H3,(H,21,24)(H,22,23,25)/t14-,15-/m0/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one?
1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one has a molecular weight of 398.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]piperidin-2-one is sourced from PubChem (CID 154653665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).