N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide

C19H23N7OS — CID 169416731

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)C1CCC(Nc2ncnc3sccc23)CC1
InChIInChI=1S/C19H23N7OS/c27-18(20-10-16-25-24-15-2-1-8-26(15)16)12-3-5-13(6-4-12)23-17-14-7-9-28-19(14)22-11-21-17/h7,9,11-13H,1-6,8,10H2,(H,20,27)(H,21,22,23)
InChIKeyATCBRNMSHDMSST-UHFFFAOYSA-N
MW397.51 g/mol
LogP2.52
Rot. Bonds5

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide (PubChem CID 169416731) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide
PubChem CID169416731
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)C1CCC(Nc2ncnc3sccc23)CC1
InChIInChI=1S/C19H23N7OS/c27-18(20-10-16-25-24-15-2-1-8-26(15)16)12-3-5-13(6-4-12)23-17-14-7-9-28-19(14)22-11-21-17/h7,9,11-13H,1-6,8,10H2,(H,20,27)(H,21,22,23)
InChIKeyATCBRNMSHDMSST-UHFFFAOYSA-N
XLogP2.52
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide (CID 169416731) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide is O=C(NCc1nnc2n1CCC2)C1CCC(Nc2ncnc3sccc23)CC1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
The InChIKey is ATCBRNMSHDMSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c27-18(20-10-16-25-24-15-2-1-8-26(15)16)12-3-5-13(6-4-12)23-17-14-7-9-28-19(14)22-11-21-17/h7,9,11-13H,1-6,8,10H2,(H,20,27)(H,21,22,23).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide has a molecular weight of 397.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 169416731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).