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

C21H24N6O2S — CID 154653511

IUPAC5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
SMILESCOc1ccc(=O)n(-c2ccc(N[C@H]3CC[C@H](Nc4ncc(SC)cn4)C3)nc2)c1
InChIInChI=1S/C21H24N6O2S/c1-29-17-6-8-20(28)27(13-17)16-5-7-19(22-10-16)25-14-3-4-15(9-14)26-21-23-11-18(30-2)12-24-21/h5-8,10-15H,3-4,9H2,1-2H3,(H,22,25)(H,23,24,26)/t14-,15-/m0/s1
InChIKeyFIERQQLLNRCZRQ-GJZGRUSLSA-N
MW424.53 g/mol
LogP3.20
Rot. Bonds7

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

5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one (PubChem CID 154653511) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
PubChem CID154653511
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
SMILESCOc1ccc(=O)n(-c2ccc(N[C@H]3CC[C@H](Nc4ncc(SC)cn4)C3)nc2)c1
InChIInChI=1S/C21H24N6O2S/c1-29-17-6-8-20(28)27(13-17)16-5-7-19(22-10-16)25-14-3-4-15(9-14)26-21-23-11-18(30-2)12-24-21/h5-8,10-15H,3-4,9H2,1-2H3,(H,22,25)(H,23,24,26)/t14-,15-/m0/s1
InChIKeyFIERQQLLNRCZRQ-GJZGRUSLSA-N
XLogP3.20
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The IUPAC name of 5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one (CID 154653511) is 5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one is COc1ccc(=O)n(-c2ccc(N[C@H]3CC[C@H](Nc4ncc(SC)cn4)C3)nc2)c1.
What is the InChIKey of 5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The InChIKey is FIERQQLLNRCZRQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-29-17-6-8-20(28)27(13-17)16-5-7-19(22-10-16)25-14-3-4-15(9-14)26-21-23-11-18(30-2)12-24-21/h5-8,10-15H,3-4,9H2,1-2H3,(H,22,25)(H,23,24,26)/t14-,15-/m0/s1.
What are the key properties of 5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one has a molecular weight of 424.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 154653511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).