3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide

C27H28N6O2 — CID 46845957

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NC6CCCCC6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C27H28N6O2/c28-27-29-11-10-21(33-27)16-6-8-22-23(14-16)32-25(31-22)19-13-18-12-17(7-9-24(18)35-15-19)26(34)30-20-4-2-1-3-5-20/h6-12,14,19-20H,1-5,13,15H2,(H,30,34)(H,31,32)(H2,28,29,33)
InChIKeyGDNPVPNECGADAP-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.38
Rot. Bonds4

About 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 46845957) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID46845957
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NC6CCCCC6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C27H28N6O2/c28-27-29-11-10-21(33-27)16-6-8-22-23(14-16)32-25(31-22)19-13-18-12-17(7-9-24(18)35-15-19)26(34)30-20-4-2-1-3-5-20/h6-12,14,19-20H,1-5,13,15H2,(H,30,34)(H,31,32)(H2,28,29,33)
InChIKeyGDNPVPNECGADAP-UHFFFAOYSA-N
XLogP4.38
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide (CID 46845957) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide is Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NC6CCCCC6)cc5C4)[nH]c3c2)n1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is GDNPVPNECGADAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c28-27-29-11-10-21(33-27)16-6-8-22-23(14-16)32-25(31-22)19-13-18-12-17(7-9-24(18)35-15-19)26(34)30-20-4-2-1-3-5-20/h6-12,14,19-20H,1-5,13,15H2,(H,30,34)(H,31,32)(H2,28,29,33).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 46845957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).