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

C42H43N17O2S2 — CID 159601548

IUPAC1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(-c5nn[nH]n5)cc4=O)cn3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(C#N)cc4=O)cn3)C2)nc1
InChIInChI=1S/C21H22N10OS.C21H21N7OS/c1-33-17-11-23-21(24-12-17)26-15-3-2-14(9-15)25-18-5-4-16(10-22-18)31-7-6-13(8-19(31)32)20-27-29-30-28-20;1-30-18-12-24-21(25-13-18)27-16-3-2-15(9-16)26-19-5-4-17(11-23-19)28-7-6-14(10-22)8-20(28)29/h4-8,10-12,14-15H,2-3,9H2,1H3,(H,22,25)(H,23,24,26)(H,27,28,29,30);4-8,11-13,15-16H,2-3,9H2,1H3,(H,23,26)(H,24,25,27)/t14-,15-;15-,16-/m00/s1
InChIKeyMLNVZNHLFTZAJH-MESCZJBLSA-N
MW882.06 g/mol
LogP5.43
Rot. Bonds13

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

1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one (PubChem CID 159601548) has the molecular formula C42H43N17O2S2 and a molecular weight of 882.06 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one
PubChem CID159601548
Molecular FormulaC42H43N17O2S2
Molecular Weight882.06 g/mol
Exact Mass881.32
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(-c5nn[nH]n5)cc4=O)cn3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(C#N)cc4=O)cn3)C2)nc1
InChIInChI=1S/C21H22N10OS.C21H21N7OS/c1-33-17-11-23-21(24-12-17)26-15-3-2-14(9-15)25-18-5-4-16(10-22-18)31-7-6-13(8-19(31)32)20-27-29-30-28-20;1-30-18-12-24-21(25-13-18)27-16-3-2-15(9-16)26-19-5-4-17(11-23-19)28-7-6-14(10-22)8-20(28)29/h4-8,10-12,14-15H,2-3,9H2,1H3,(H,22,25)(H,23,24,26)(H,27,28,29,30);4-8,11-13,15-16H,2-3,9H2,1H3,(H,23,26)(H,24,25,27)/t14-,15-;15-,16-/m00/s1
InChIKeyMLNVZNHLFTZAJH-MESCZJBLSA-N
XLogP5.43
TPSA247.71 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.06
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-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)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one (CID 159601548) is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-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)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(-c5nn[nH]n5)cc4=O)cn3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(C#N)cc4=O)cn3)C2)nc1.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
The InChIKey is MLNVZNHLFTZAJH-MESCZJBLSA-N. The full InChI is InChI=1S/C21H22N10OS.C21H21N7OS/c1-33-17-11-23-21(24-12-17)26-15-3-2-14(9-15)25-18-5-4-16(10-22-18)31-7-6-13(8-19(31)32)20-27-29-30-28-20;1-30-18-12-24-21(25-13-18)27-16-3-2-15(9-16)26-19-5-4-17(11-23-19)28-7-6-14(10-22)8-20(28)29/h4-8,10-12,14-15H,2-3,9H2,1H3,(H,22,25)(H,23,24,26)(H,27,28,29,30);4-8,11-13,15-16H,2-3,9H2,1H3,(H,23,26)(H,24,25,27)/t14-,15-;15-,16-/m00/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one has a molecular weight of 882.06 g/mol, XLogP of 5.43, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile;1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one is sourced from PubChem (CID 159601548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).