[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone

C23H31N5OS — CID 59670004

IUPAC[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)s1
InChIInChI=1S/C23H31N5OS/c1-2-19-6-7-21(30-19)22(29)27-10-8-17-16-24-23(25-20(17)9-11-27)28-14-12-26(13-15-28)18-4-3-5-18/h6-7,16,18H,2-5,8-15H2,1H3
InChIKeyVSXMYBDUEDPLOP-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.02
Rot. Bonds4

About [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone

[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone (PubChem CID 59670004) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone
PubChem CID59670004
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)s1
InChIInChI=1S/C23H31N5OS/c1-2-19-6-7-21(30-19)22(29)27-10-8-17-16-24-23(25-20(17)9-11-27)28-14-12-26(13-15-28)18-4-3-5-18/h6-7,16,18H,2-5,8-15H2,1H3
InChIKeyVSXMYBDUEDPLOP-UHFFFAOYSA-N
XLogP3.02
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone?
The IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone (CID 59670004) is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone.
What is the SMILES notation for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone?
The canonical SMILES for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone is CCc1ccc(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)s1.
What is the InChIKey of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone?
The InChIKey is VSXMYBDUEDPLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-2-19-6-7-21(30-19)22(29)27-10-8-17-16-24-23(25-20(17)9-11-27)28-14-12-26(13-15-28)18-4-3-5-18/h6-7,16,18H,2-5,8-15H2,1H3.
What are the key properties of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone?
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone has a molecular weight of 425.60 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone is sourced from PubChem (CID 59670004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).