2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide

C30H37N7O2S — CID 123391841

IUPAC2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide
SMILESCCCCc1nc(NCCC)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1
InChIInChI=1S/C30H37N7O2S/c1-3-5-10-26-34-24(17-27(37-26)32-13-4-2)28(38)35-23-9-7-6-8-22(23)29-36-25-16-20(18-33-30(25)40-29)19-39-21-11-14-31-15-12-21/h6-9,16-18,21,31H,3-5,10-15,19H2,1-2H3,(H,35,38)(H,32,34,37)
InChIKeySTJMXILIVPWSKA-UHFFFAOYSA-N
MW559.74 g/mol
LogP5.83
Rot. Bonds12

About 2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide

2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide (PubChem CID 123391841) has the molecular formula C30H37N7O2S and a molecular weight of 559.74 g/mol. Its IUPAC name is 2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide
PubChem CID123391841
Molecular FormulaC30H37N7O2S
Molecular Weight559.74 g/mol
Exact Mass559.27
IUPAC Name2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide
SMILESCCCCc1nc(NCCC)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1
InChIInChI=1S/C30H37N7O2S/c1-3-5-10-26-34-24(17-27(37-26)32-13-4-2)28(38)35-23-9-7-6-8-22(23)29-36-25-16-20(18-33-30(25)40-29)19-39-21-11-14-31-15-12-21/h6-9,16-18,21,31H,3-5,10-15,19H2,1-2H3,(H,35,38)(H,32,34,37)
InChIKeySTJMXILIVPWSKA-UHFFFAOYSA-N
XLogP5.83
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-phenyl-6-piperazin-1-yl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 25265679
6-[[(2R)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 58101565
6-Morpholin-4-yl-2-phenyl-pyrimidine-4-carboxylic acid (2-thiazolo[5,4-b]pyridin-2-yl-phenyl)-amide
CID 58101566
Ethyl 4-(1-{8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-amido)benzoate
CID 27371706
Ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate
CID 87812854
[[4-[[4-Fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-methoxymethylidene]azanium
CID 91283522
Methyl 4-[[4-fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboximidate
CID 91283523
Ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(quinolin-3-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4432202
Ethyl 2-{2,5-dimethyl-4-[4-(pyridin-2-YL)piperazin-1-YL]thieno[2,3-D]pyrimidine-6-amido}benzoate
CID 6615602
Ethyl 5-methyl-4-(quinolin-3-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 15996385
[4-[2-[2-(6-Amino-3-pyridinyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 25109319
6-[(1-methylsulfonylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 42623126

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide?
The IUPAC name of 2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide (CID 123391841) is 2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide?
The canonical SMILES for 2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide is CCCCc1nc(NCCC)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1.
What is the InChIKey of 2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide?
The InChIKey is STJMXILIVPWSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2S/c1-3-5-10-26-34-24(17-27(37-26)32-13-4-2)28(38)35-23-9-7-6-8-22(23)29-36-25-16-20(18-33-30(25)40-29)19-39-21-11-14-31-15-12-21/h6-9,16-18,21,31H,3-5,10-15,19H2,1-2H3,(H,35,38)(H,32,34,37).
What are the key properties of 2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide?
2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide has a molecular weight of 559.74 g/mol, XLogP of 5.83, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-6-(propylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 123391841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).