5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C26H25N7O2S — CID 142287290

IUPAC5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CC2CC(n3c(NC(=O)c4ccc(-c5ccnc(N)n5)s4)nc4ccccc43)CC2C1
InChIInChI=1S/C26H25N7O2S/c1-2-23(34)32-13-15-11-17(12-16(15)14-32)33-20-6-4-3-5-18(20)30-26(33)31-24(35)22-8-7-21(36-22)19-9-10-28-25(27)29-19/h2-10,15-17H,1,11-14H2,(H2,27,28,29)(H,30,31,35)
InChIKeyFGYRMWNLJPNWNO-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.98
Rot. Bonds5

About 5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 142287290) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID142287290
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CC2CC(n3c(NC(=O)c4ccc(-c5ccnc(N)n5)s4)nc4ccccc43)CC2C1
InChIInChI=1S/C26H25N7O2S/c1-2-23(34)32-13-15-11-17(12-16(15)14-32)33-20-6-4-3-5-18(20)30-26(33)31-24(35)22-8-7-21(36-22)19-9-10-28-25(27)29-19/h2-10,15-17H,1,11-14H2,(H2,27,28,29)(H,30,31,35)
InChIKeyFGYRMWNLJPNWNO-UHFFFAOYSA-N
XLogP3.98
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 142287290) is 5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CC2CC(n3c(NC(=O)c4ccc(-c5ccnc(N)n5)s4)nc4ccccc43)CC2C1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is FGYRMWNLJPNWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-2-23(34)32-13-15-11-17(12-16(15)14-32)33-20-6-4-3-5-18(20)30-26(33)31-24(35)22-8-7-21(36-22)19-9-10-28-25(27)29-19/h2-10,15-17H,1,11-14H2,(H2,27,28,29)(H,30,31,35).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 142287290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).