N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C37H38N8O2S — CID 68698413

IUPACN-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(C=CCN4CCC(CNc5ncccn5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C37H38N8O2S/c1-44-30-9-4-3-7-26(30)19-31(44)36(46)43-29-11-10-25(20-32(29)47-2)28-23-48-34-27(22-41-35(38)33(28)34)8-5-16-45-17-12-24(13-18-45)21-42-37-39-14-6-15-40-37/h3-11,14-15,19-20,22-24H,12-13,16-18,21H2,1-2H3,(H2,38,41)(H,43,46)(H,39,40,42)
InChIKeyKHULJGLHQNFBJM-UHFFFAOYSA-N
MW658.83 g/mol
LogP6.93
Rot. Bonds10

About N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 68698413) has the molecular formula C37H38N8O2S and a molecular weight of 658.83 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID68698413
Molecular FormulaC37H38N8O2S
Molecular Weight658.83 g/mol
Exact Mass658.28
IUPAC NameN-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(C=CCN4CCC(CNc5ncccn5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C37H38N8O2S/c1-44-30-9-4-3-7-26(30)19-31(44)36(46)43-29-11-10-25(20-32(29)47-2)28-23-48-34-27(22-41-35(38)33(28)34)8-5-16-45-17-12-24(13-18-45)21-42-37-39-14-6-15-40-37/h3-11,14-15,19-20,22-24H,12-13,16-18,21H2,1-2H3,(H2,38,41)(H,43,46)(H,39,40,42)
InChIKeyKHULJGLHQNFBJM-UHFFFAOYSA-N
XLogP6.93
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 68698413) is N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(C=CCN4CCC(CNc5ncccn5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is KHULJGLHQNFBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N8O2S/c1-44-30-9-4-3-7-26(30)19-31(44)36(46)43-29-11-10-25(20-32(29)47-2)28-23-48-34-27(22-41-35(38)33(28)34)8-5-16-45-17-12-24(13-18-45)21-42-37-39-14-6-15-40-37/h3-11,14-15,19-20,22-24H,12-13,16-18,21H2,1-2H3,(H2,38,41)(H,43,46)(H,39,40,42).
What are the key properties of N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 658.83 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 68698413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).