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

C46H47N13O2S2 — CID 160915601

IUPAC1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(-c5nn[nH]n5)cc4=O)cn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(C#N)cc4=O)cn3)C2)nc1
InChIInChI=1S/C23H24N8OS.C23H23N5OS/c1-33-20-13-25-21(26-14-20)10-16-3-2-15(8-16)9-18-4-5-19(12-24-18)31-7-6-17(11-22(31)32)23-27-29-30-28-23;1-30-21-14-26-22(27-15-21)10-17-3-2-16(8-17)9-19-4-5-20(13-25-19)28-7-6-18(12-24)11-23(28)29/h4-7,11-16H,2-3,8-10H2,1H3,(H,27,28,29,30);4-7,11,13-17H,2-3,8-10H2,1H3/t15-,16-;16-,17-/m00/s1
InChIKeySRJAGSMXDQPTEQ-OZTUOFJMSA-N
MW878.11 g/mol
LogP6.94
Rot. Bonds13

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

1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one (PubChem CID 160915601) has the molecular formula C46H47N13O2S2 and a molecular weight of 878.11 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one
PubChem CID160915601
Molecular FormulaC46H47N13O2S2
Molecular Weight878.11 g/mol
Exact Mass877.34
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(-c5nn[nH]n5)cc4=O)cn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(C#N)cc4=O)cn3)C2)nc1
InChIInChI=1S/C23H24N8OS.C23H23N5OS/c1-33-20-13-25-21(26-14-20)10-16-3-2-15(8-16)9-18-4-5-19(12-24-18)31-7-6-17(11-22(31)32)23-27-29-30-28-23;1-30-21-14-26-22(27-15-21)10-17-3-2-16(8-17)9-19-4-5-20(13-25-19)28-7-6-18(12-24)11-23(28)29/h4-7,11-16H,2-3,8-10H2,1H3,(H,27,28,29,30);4-7,11,13-17H,2-3,8-10H2,1H3/t15-,16-;16-,17-/m00/s1
InChIKeySRJAGSMXDQPTEQ-OZTUOFJMSA-N
XLogP6.94
TPSA199.59 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.11
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-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]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one (CID 160915601) is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-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]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one is CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(-c5nn[nH]n5)cc4=O)cn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(C#N)cc4=O)cn3)C2)nc1.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
The InChIKey is SRJAGSMXDQPTEQ-OZTUOFJMSA-N. The full InChI is InChI=1S/C23H24N8OS.C23H23N5OS/c1-33-20-13-25-21(26-14-20)10-16-3-2-15(8-16)9-18-4-5-19(12-24-18)31-7-6-17(11-22(31)32)23-27-29-30-28-23;1-30-21-14-26-22(27-15-21)10-17-3-2-16(8-17)9-19-4-5-20(13-25-19)28-7-6-18(12-24)11-23(28)29/h4-7,11-16H,2-3,8-10H2,1H3,(H,27,28,29,30);4-7,11,13-17H,2-3,8-10H2,1H3/t15-,16-;16-,17-/m00/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one has a molecular weight of 878.11 g/mol, XLogP of 6.94, 13 rotatable bonds, 1 hydrogen bond donors, and 16 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]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one is sourced from PubChem (CID 160915601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).