[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone

C19H20N6O — CID 56888652

IUPAC[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
SMILESO=C(c1cnc2ccccn12)N1CCc2ncnc(NC3CC3)c2CC1
InChIInChI=1S/C19H20N6O/c26-19(16-11-20-17-3-1-2-8-25(16)17)24-9-6-14-15(7-10-24)21-12-22-18(14)23-13-4-5-13/h1-3,8,11-13H,4-7,9-10H2,(H,21,22,23)
InChIKeyCXAYHGTZZGQNSB-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.94
Rot. Bonds3

About [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone

[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone (PubChem CID 56888652) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
PubChem CID56888652
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
SMILESO=C(c1cnc2ccccn12)N1CCc2ncnc(NC3CC3)c2CC1
InChIInChI=1S/C19H20N6O/c26-19(16-11-20-17-3-1-2-8-25(16)17)24-9-6-14-15(7-10-24)21-12-22-18(14)23-13-4-5-13/h1-3,8,11-13H,4-7,9-10H2,(H,21,22,23)
InChIKeyCXAYHGTZZGQNSB-UHFFFAOYSA-N
XLogP1.94
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone?
The IUPAC name of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone (CID 56888652) is [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone.
What is the SMILES notation for [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone?
The canonical SMILES for [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone is O=C(c1cnc2ccccn12)N1CCc2ncnc(NC3CC3)c2CC1.
What is the InChIKey of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone?
The InChIKey is CXAYHGTZZGQNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c26-19(16-11-20-17-3-1-2-8-25(16)17)24-9-6-14-15(7-10-24)21-12-22-18(14)23-13-4-5-13/h1-3,8,11-13H,4-7,9-10H2,(H,21,22,23).
What are the key properties of [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone?
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone has a molecular weight of 348.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone is sourced from PubChem (CID 56888652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).