5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one

C20H21N5O2 — CID 131690825

IUPAC5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)N3CCc4ncnc(NC5CC5)c4CC3)ccc2N1
InChIInChI=1S/C20H21N5O2/c26-18-10-13-9-12(1-4-16(13)24-18)20(27)25-7-5-15-17(6-8-25)21-11-22-19(15)23-14-2-3-14/h1,4,9,11,14H,2-3,5-8,10H2,(H,24,26)(H,21,22,23)
InChIKeySVYFRTNXWDMSGA-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.79
Rot. Bonds3

About 5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one

5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one (PubChem CID 131690825) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one
PubChem CID131690825
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)N3CCc4ncnc(NC5CC5)c4CC3)ccc2N1
InChIInChI=1S/C20H21N5O2/c26-18-10-13-9-12(1-4-16(13)24-18)20(27)25-7-5-15-17(6-8-25)21-11-22-19(15)23-14-2-3-14/h1,4,9,11,14H,2-3,5-8,10H2,(H,24,26)(H,21,22,23)
InChIKeySVYFRTNXWDMSGA-UHFFFAOYSA-N
XLogP1.79
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one (CID 131690825) is 5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(C(=O)N3CCc4ncnc(NC5CC5)c4CC3)ccc2N1.
What is the InChIKey of 5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one?
The InChIKey is SVYFRTNXWDMSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-18-10-13-9-12(1-4-16(13)24-18)20(27)25-7-5-15-17(6-8-25)21-11-22-19(15)23-14-2-3-14/h1,4,9,11,14H,2-3,5-8,10H2,(H,24,26)(H,21,22,23).
What are the key properties of 5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one?
5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one has a molecular weight of 363.42 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 131690825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).