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

C21H21N7OS — CID 154653463

IUPAC1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(C#N)cc4=O)cn3)C2)nc1
InChIInChI=1S/C21H21N7OS/c1-30-18-12-24-21(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/h4-8,11-13,15-16H,2-3,9H2,1H3,(H,23,26)(H,24,25,27)/t15-,16-/m0/s1
InChIKeyFLDUNNQEWCCKOA-HOTGVXAUSA-N
MW419.51 g/mol
LogP3.06
Rot. Bonds6

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]-2-oxopyridine-4-carbonitrile (PubChem CID 154653463) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile
PubChem CID154653463
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(C#N)cc4=O)cn3)C2)nc1
InChIInChI=1S/C21H21N7OS/c1-30-18-12-24-21(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/h4-8,11-13,15-16H,2-3,9H2,1H3,(H,23,26)(H,24,25,27)/t15-,16-/m0/s1
InChIKeyFLDUNNQEWCCKOA-HOTGVXAUSA-N
XLogP3.06
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile (CID 154653463) is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile is 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?
The InChIKey is FLDUNNQEWCCKOA-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-30-18-12-24-21(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/h4-8,11-13,15-16H,2-3,9H2,1H3,(H,23,26)(H,24,25,27)/t15-,16-/m0/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]-2-oxopyridine-4-carbonitrile has a molecular weight of 419.51 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 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)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-4-carbonitrile is sourced from PubChem (CID 154653463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).