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

C30H28N6O3 — CID 67062489

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)CC(c2nc4ccc(-c5ccnc(N)n5)cc4[nH]2)CO3)cc1
InChIInChI=1S/C30H28N6O3/c1-38-23-6-2-18(3-7-23)10-12-32-29(37)20-5-9-27-21(14-20)15-22(17-39-27)28-34-25-8-4-19(16-26(25)35-28)24-11-13-33-30(31)36-24/h2-9,11,13-14,16,22H,10,12,15,17H2,1H3,(H,32,37)(H,34,35)(H2,31,33,36)
InChIKeyJGIKHZRLNYFBPY-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.30
Rot. Bonds7

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

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 67062489) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID67062489
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)CC(c2nc4ccc(-c5ccnc(N)n5)cc4[nH]2)CO3)cc1
InChIInChI=1S/C30H28N6O3/c1-38-23-6-2-18(3-7-23)10-12-32-29(37)20-5-9-27-21(14-20)15-22(17-39-27)28-34-25-8-4-19(16-26(25)35-28)24-11-13-33-30(31)36-24/h2-9,11,13-14,16,22H,10,12,15,17H2,1H3,(H,32,37)(H,34,35)(H2,31,33,36)
InChIKeyJGIKHZRLNYFBPY-UHFFFAOYSA-N
XLogP4.30
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 67062489) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)CC(c2nc4ccc(-c5ccnc(N)n5)cc4[nH]2)CO3)cc1.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is JGIKHZRLNYFBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-38-23-6-2-18(3-7-23)10-12-32-29(37)20-5-9-27-21(14-20)15-22(17-39-27)28-34-25-8-4-19(16-26(25)35-28)24-11-13-33-30(31)36-24/h2-9,11,13-14,16,22H,10,12,15,17H2,1H3,(H,32,37)(H,34,35)(H2,31,33,36).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 67062489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).