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

C21H22N10OS — CID 154653830

IUPAC1-[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
InChIInChI=1S/C21H22N10OS/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/h4-8,10-12,14-15H,2-3,9H2,1H3,(H,22,25)(H,23,24,26)(H,27,28,29,30)/t14-,15-/m0/s1
InChIKeyYYSGTSSCYHEFPT-GJZGRUSLSA-N
MW462.54 g/mol
LogP2.37
Rot. Bonds7

About 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]-4-(2H-tetrazol-5-yl)pyridin-2-one (PubChem CID 154653830) has the molecular formula C21H22N10OS and a molecular weight of 462.54 g/mol. Its IUPAC name is 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]-4-(2H-tetrazol-5-yl)pyridin-2-one
PubChem CID154653830
Molecular FormulaC21H22N10OS
Molecular Weight462.54 g/mol
Exact Mass462.17
IUPAC Name1-[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
InChIInChI=1S/C21H22N10OS/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/h4-8,10-12,14-15H,2-3,9H2,1H3,(H,22,25)(H,23,24,26)(H,27,28,29,30)/t14-,15-/m0/s1
InChIKeyYYSGTSSCYHEFPT-GJZGRUSLSA-N
XLogP2.37
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-(5-(2H-tetrazol-5-yl)-2-(2-(thiophen-2-yl)ethylamino)pyrimidin-4-ylamino)phenyl)-N-methylacetamide
CID 44579061
US11248001, Example 223
CID 154604124
US11248001, Example 508
CID 154604275
US11248001, Example 495
CID 154653442
US11248001, Example 497
CID 154653452
US11248001, Example 451
CID 154653463
US11248001, Example 466
CID 154653487
US11248001, Example 400
CID 154653511
US11248001, Example 445
CID 154653521
US11248001, Example 224
CID 154653601
US11248001, Example 482
CID 154653644
US11248001, Example 503
CID 154653655

Frequently Asked Questions

What is the IUPAC name of 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]-4-(2H-tetrazol-5-yl)pyridin-2-one (CID 154653830) is 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]-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]-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.
What is the InChIKey of 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 YYSGTSSCYHEFPT-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H22N10OS/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/h4-8,10-12,14-15H,2-3,9H2,1H3,(H,22,25)(H,23,24,26)(H,27,28,29,30)/t14-,15-/m0/s1.
What are the key properties of 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]-4-(2H-tetrazol-5-yl)pyridin-2-one has a molecular weight of 462.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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]-4-(2H-tetrazol-5-yl)pyridin-2-one is sourced from PubChem (CID 154653830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).