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

C20H26N6OS — CID 154653795

IUPAC1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(C4CCN(C)C4=O)cn3)C2)nc1
InChIInChI=1S/C20H26N6OS/c1-26-8-7-17(19(26)27)13-3-6-18(21-10-13)24-14-4-5-15(9-14)25-20-22-11-16(28-2)12-23-20/h3,6,10-12,14-15,17H,4-5,7-9H2,1-2H3,(H,21,24)(H,22,23,25)/t14-,15-,17?/m0/s1
InChIKeyZEUUKQCKNLBHDI-GIIGEWEBSA-N
MW398.54 g/mol
LogP2.98
Rot. Bonds6

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

1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one (PubChem CID 154653795) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one
PubChem CID154653795
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(C4CCN(C)C4=O)cn3)C2)nc1
InChIInChI=1S/C20H26N6OS/c1-26-8-7-17(19(26)27)13-3-6-18(21-10-13)24-14-4-5-15(9-14)25-20-22-11-16(28-2)12-23-20/h3,6,10-12,14-15,17H,4-5,7-9H2,1-2H3,(H,21,24)(H,22,23,25)/t14-,15-,17?/m0/s1
InChIKeyZEUUKQCKNLBHDI-GIIGEWEBSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]pyrrolidin-2-one?
The IUPAC name of 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one (CID 154653795) is 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(C4CCN(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]pyrrolidin-2-one?
The InChIKey is ZEUUKQCKNLBHDI-GIIGEWEBSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-26-8-7-17(19(26)27)13-3-6-18(21-10-13)24-14-4-5-15(9-14)25-20-22-11-16(28-2)12-23-20/h3,6,10-12,14-15,17H,4-5,7-9H2,1-2H3,(H,21,24)(H,22,23,25)/t14-,15-,17?/m0/s1.
What are the key properties of 1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one?
1-methyl-3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolidin-2-one has a molecular weight of 398.54 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]pyrrolidin-2-one is sourced from PubChem (CID 154653795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).