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

C21H24N6OS — CID 154653674

IUPAC1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-c4cccn(C)c4=O)cn3)C2)nc1
InChIInChI=1S/C21H24N6OS/c1-27-9-3-4-18(20(27)28)14-5-8-19(22-11-14)25-15-6-7-16(10-15)26-21-23-12-17(29-2)13-24-21/h3-5,8-9,11-13,15-16H,6-7,10H2,1-2H3,(H,22,25)(H,23,24,26)/t15-,16-/m0/s1
InChIKeyQHYBABHYHUMXKF-HOTGVXAUSA-N
MW408.53 g/mol
LogP3.40
Rot. Bonds6

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

1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one (PubChem CID 154653674) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
PubChem CID154653674
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-c4cccn(C)c4=O)cn3)C2)nc1
InChIInChI=1S/C21H24N6OS/c1-27-9-3-4-18(20(27)28)14-5-8-19(22-11-14)25-15-6-7-16(10-15)26-21-23-12-17(29-2)13-24-21/h3-5,8-9,11-13,15-16H,6-7,10H2,1-2H3,(H,22,25)(H,23,24,26)/t15-,16-/m0/s1
InChIKeyQHYBABHYHUMXKF-HOTGVXAUSA-N
XLogP3.40
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The IUPAC name of 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one (CID 154653674) is 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-c4cccn(C)c4=O)cn3)C2)nc1.
What is the InChIKey of 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The InChIKey is QHYBABHYHUMXKF-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-27-9-3-4-18(20(27)28)14-5-8-19(22-11-14)25-15-6-7-16(10-15)26-21-23-12-17(29-2)13-24-21/h3-5,8-9,11-13,15-16H,6-7,10H2,1-2H3,(H,22,25)(H,23,24,26)/t15-,16-/m0/s1.
What are the key properties of 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one has a molecular weight of 408.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 154653674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).