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

C25H37N7O — CID 59670228

IUPAC(3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C25H37N7O/c1-25(2,3)22-16-21(29(4)28-22)23(33)31-10-8-18-17-26-24(27-20(18)9-11-31)32-14-12-30(13-15-32)19-6-5-7-19/h16-17,19H,5-15H2,1-4H3
InChIKeyLYJXXMYGUVJFKL-UHFFFAOYSA-N
MW451.62 g/mol
LogP2.42
Rot. Bonds3

About (3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

(3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 59670228) has the molecular formula C25H37N7O and a molecular weight of 451.62 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Name(3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID59670228
Molecular FormulaC25H37N7O
Molecular Weight451.62 g/mol
Exact Mass451.31
IUPAC Name(3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C25H37N7O/c1-25(2,3)22-16-21(29(4)28-22)23(33)31-10-8-18-17-26-24(27-20(18)9-11-31)32-14-12-30(13-15-32)19-6-5-7-19/h16-17,19H,5-15H2,1-4H3
InChIKeyLYJXXMYGUVJFKL-UHFFFAOYSA-N
XLogP2.42
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 59670228) is (3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for (3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for (3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is Cn1nc(C(C)(C)C)cc1C(=O)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of (3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is LYJXXMYGUVJFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O/c1-25(2,3)22-16-21(29(4)28-22)23(33)31-10-8-18-17-26-24(27-20(18)9-11-31)32-14-12-30(13-15-32)19-6-5-7-19/h16-17,19H,5-15H2,1-4H3.
What are the key properties of (3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
(3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 451.62 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 59670228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).