N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide

C25H33N9OS — CID 59295261

IUPACN-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2cnc(Nc3ncc(-c4cc(C)nc(NC5CCCCC5)n4)s3)cn2)C1
InChIInChI=1S/C25H33N9OS/c1-16-10-21(32-24(29-16)31-18-6-4-3-5-7-18)22-12-28-25(36-22)33-23-13-26-20(11-27-23)15-34-9-8-19(14-34)30-17(2)35/h10-13,18-19H,3-9,14-15H2,1-2H3,(H,30,35)(H,27,28,33)(H,29,31,32)
InChIKeyBWFRTBBFWPTLKD-UHFFFAOYSA-N
MW507.67 g/mol
LogP3.90
Rot. Bonds8

About N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide

N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide (PubChem CID 59295261) has the molecular formula C25H33N9OS and a molecular weight of 507.67 g/mol. Its IUPAC name is N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide
PubChem CID59295261
Molecular FormulaC25H33N9OS
Molecular Weight507.67 g/mol
Exact Mass507.25
IUPAC NameN-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2cnc(Nc3ncc(-c4cc(C)nc(NC5CCCCC5)n4)s3)cn2)C1
InChIInChI=1S/C25H33N9OS/c1-16-10-21(32-24(29-16)31-18-6-4-3-5-7-18)22-12-28-25(36-22)33-23-13-26-20(11-27-23)15-34-9-8-19(14-34)30-17(2)35/h10-13,18-19H,3-9,14-15H2,1-2H3,(H,30,35)(H,27,28,33)(H,29,31,32)
InChIKeyBWFRTBBFWPTLKD-UHFFFAOYSA-N
XLogP3.90
TPSA120.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

1-[(3S)-3-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 56925241
N-cyclopentyl-4-methyl-5-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 126534285
N-cyclopentyl-5-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 126534409
N-cyclopentyl-5-[2-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 126535157
N-cyclopentyl-5-[2-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 135286395
N-cyclopentyl-5-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 135296339
N-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)acetamide
CID 1117212
1-[(3s)-3-{[4-(Morpholin-4-Ylmethyl)-6-([1,3]thiazolo[5,4-B]pyridin-2-Ylamino)pyrimidin-2-Yl]amino}pyrrolidin-1-Yl]prop-2-En-1-One
CID 56940984
(S)-1-(3-((4-((Dimethylamino)methyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one (11)
CID 124201738
1-(4-(4-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10024433
1-(4-(4-(4-(4-Methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10320107
1-[4-[3-[[4-[4-Methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11575426

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide (CID 59295261) is N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(Cc2cnc(Nc3ncc(-c4cc(C)nc(NC5CCCCC5)n4)s3)cn2)C1.
What is the InChIKey of N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is BWFRTBBFWPTLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9OS/c1-16-10-21(32-24(29-16)31-18-6-4-3-5-7-18)22-12-28-25(36-22)33-23-13-26-20(11-27-23)15-34-9-8-19(14-34)30-17(2)35/h10-13,18-19H,3-9,14-15H2,1-2H3,(H,30,35)(H,27,28,33)(H,29,31,32).
What are the key properties of N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide?
N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 507.67 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-[[5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]pyrazin-2-yl]methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 59295261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).