9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C22H27N7O — CID 51347086

IUPAC9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4[nH]ncc4c3)ncc21
InChIInChI=1S/C22H27N7O/c1-22(2)13-29(16-6-4-5-7-16)19-18(28(3)20(22)30)12-23-21(26-19)25-15-8-9-17-14(10-15)11-24-27-17/h8-12,16H,4-7,13H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyHKIFBHKDQPBQCI-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.85
Rot. Bonds3

About 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 51347086) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID51347086
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4[nH]ncc4c3)ncc21
InChIInChI=1S/C22H27N7O/c1-22(2)13-29(16-6-4-5-7-16)19-18(28(3)20(22)30)12-23-21(26-19)25-15-8-9-17-14(10-15)11-24-27-17/h8-12,16H,4-7,13H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyHKIFBHKDQPBQCI-UHFFFAOYSA-N
XLogP3.85
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.85
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)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 51347086) is 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4[nH]ncc4c3)ncc21.
What is the InChIKey of 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is HKIFBHKDQPBQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-22(2)13-29(16-6-4-5-7-16)19-18(28(3)20(22)30)12-23-21(26-19)25-15-8-9-17-14(10-15)11-24-27-17/h8-12,16H,4-7,13H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of 9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 405.51 g/mol, XLogP of 3.85, 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)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 51347086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).