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

C24H25N7OS — CID 165031779

IUPAC1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(C5=NCN=N5)cc4=O)cn3)C2)nc1
InChIInChI=1S/C24H25N7OS/c1-33-21-13-26-22(27-14-21)10-17-3-2-16(8-17)9-19-4-5-20(12-25-19)31-7-6-18(11-23(31)32)24-28-15-29-30-24/h4-7,11-14,16-17H,2-3,8-10,15H2,1H3/t16-,17-/m0/s1
InChIKeyPWCTUJHAFINNNR-IRXDYDNUSA-N
MW459.58 g/mol
LogP4.12
Rot. Bonds7

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

1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one (PubChem CID 165031779) has the molecular formula C24H25N7OS and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one
PubChem CID165031779
Molecular FormulaC24H25N7OS
Molecular Weight459.58 g/mol
Exact Mass459.18
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(C5=NCN=N5)cc4=O)cn3)C2)nc1
InChIInChI=1S/C24H25N7OS/c1-33-21-13-26-22(27-14-21)10-17-3-2-16(8-17)9-19-4-5-20(12-25-19)31-7-6-18(11-23(31)32)24-28-15-29-30-24/h4-7,11-14,16-17H,2-3,8-10,15H2,1H3/t16-,17-/m0/s1
InChIKeyPWCTUJHAFINNNR-IRXDYDNUSA-N
XLogP4.12
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one (CID 165031779) is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one is CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(C5=NCN=N5)cc4=O)cn3)C2)nc1.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one?
The InChIKey is PWCTUJHAFINNNR-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H25N7OS/c1-33-21-13-26-22(27-14-21)10-17-3-2-16(8-17)9-19-4-5-20(12-25-19)31-7-6-18(11-23(31)32)24-28-15-29-30-24/h4-7,11-14,16-17H,2-3,8-10,15H2,1H3/t16-,17-/m0/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one?
1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one has a molecular weight of 459.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one is sourced from PubChem (CID 165031779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).