1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine

C22H27N5 — CID 178039314

IUPAC1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine
SMILESCCCC[C@@H]1CCn2c1nc1ccc(-c3cnc(C4(N)CCC4)nc3)cc12
InChIInChI=1S/C22H27N5/c1-2-3-5-15-8-11-27-19-12-16(6-7-18(19)26-20(15)27)17-13-24-21(25-14-17)22(23)9-4-10-22/h6-7,12-15H,2-5,8-11,23H2,1H3/t15-/m1/s1
InChIKeyKAFOPRRRZUGWSH-OAHLLOKOSA-N
MW361.49 g/mol
LogP4.51
Rot. Bonds5

About 1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine

1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine (PubChem CID 178039314) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine
PubChem CID178039314
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine
SMILESCCCC[C@@H]1CCn2c1nc1ccc(-c3cnc(C4(N)CCC4)nc3)cc12
InChIInChI=1S/C22H27N5/c1-2-3-5-15-8-11-27-19-12-16(6-7-18(19)26-20(15)27)17-13-24-21(25-14-17)22(23)9-4-10-22/h6-7,12-15H,2-5,8-11,23H2,1H3/t15-/m1/s1
InChIKeyKAFOPRRRZUGWSH-OAHLLOKOSA-N
XLogP4.51
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine (CID 178039314) is 1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine is CCCC[C@@H]1CCn2c1nc1ccc(-c3cnc(C4(N)CCC4)nc3)cc12.
What is the InChIKey of 1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine?
The InChIKey is KAFOPRRRZUGWSH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5/c1-2-3-5-15-8-11-27-19-12-16(6-7-18(19)26-20(15)27)17-13-24-21(25-14-17)22(23)9-4-10-22/h6-7,12-15H,2-5,8-11,23H2,1H3/t15-/m1/s1.
What are the key properties of 1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine?
1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine has a molecular weight of 361.49 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-butyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]cyclobutan-1-amine is sourced from PubChem (CID 178039314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).