9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one

C22H25N7O — CID 70794562

IUPAC9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
SMILESCN1C(=O)C2(CC2)CN(C2CCCC2)c2nc(Nc3ccc4[nH]ncc4c3)ncc21
InChIInChI=1S/C22H25N7O/c1-28-18-12-23-21(25-15-6-7-17-14(10-15)11-24-27-17)26-19(18)29(16-4-2-3-5-16)13-22(8-9-22)20(28)30/h6-7,10-12,16H,2-5,8-9,13H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyWVWZMLNYVJFVMR-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.60
Rot. Bonds3

About 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one

9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one (PubChem CID 70794562) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
PubChem CID70794562
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
SMILESCN1C(=O)C2(CC2)CN(C2CCCC2)c2nc(Nc3ccc4[nH]ncc4c3)ncc21
InChIInChI=1S/C22H25N7O/c1-28-18-12-23-21(25-15-6-7-17-14(10-15)11-24-27-17)26-19(18)29(16-4-2-3-5-16)13-22(8-9-22)20(28)30/h6-7,10-12,16H,2-5,8-9,13H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyWVWZMLNYVJFVMR-UHFFFAOYSA-N
XLogP3.60
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
The IUPAC name of 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one (CID 70794562) is 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one.
What is the SMILES notation for 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
The canonical SMILES for 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one is CN1C(=O)C2(CC2)CN(C2CCCC2)c2nc(Nc3ccc4[nH]ncc4c3)ncc21.
What is the InChIKey of 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
The InChIKey is WVWZMLNYVJFVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-28-18-12-23-21(25-15-6-7-17-14(10-15)11-24-27-17)26-19(18)29(16-4-2-3-5-16)13-22(8-9-22)20(28)30/h6-7,10-12,16H,2-5,8-9,13H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one has a molecular weight of 403.49 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one is sourced from PubChem (CID 70794562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).