11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C31H36F3N7O — CID 57340673

IUPAC11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H36F3N7O/c1-3-39-14-16-40(17-15-39)20-21-12-13-22(18-25(21)31(32,33)34)36-30-35-19-27-28(37-30)41(23-8-4-5-9-23)26-11-7-6-10-24(26)29(42)38(27)2/h6-7,10-13,18-19,23H,3-5,8-9,14-17,20H2,1-2H3,(H,35,36,37)
InChIKeyBMXRDHNZHRBTAT-UHFFFAOYSA-N
MW579.67 g/mol
LogP6.05
Rot. Bonds6

About 11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340673) has the molecular formula C31H36F3N7O and a molecular weight of 579.67 g/mol. Its IUPAC name is 11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340673
Molecular FormulaC31H36F3N7O
Molecular Weight579.67 g/mol
Exact Mass579.29
IUPAC Name11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H36F3N7O/c1-3-39-14-16-40(17-15-39)20-21-12-13-22(18-25(21)31(32,33)34)36-30-35-19-27-28(37-30)41(23-8-4-5-9-23)26-11-7-6-10-24(26)29(42)38(27)2/h6-7,10-13,18-19,23H,3-5,8-9,14-17,20H2,1-2H3,(H,35,36,37)
InChIKeyBMXRDHNZHRBTAT-UHFFFAOYSA-N
XLogP6.05
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340673) is 11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1.
What is the InChIKey of 11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is BMXRDHNZHRBTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O/c1-3-39-14-16-40(17-15-39)20-21-12-13-22(18-25(21)31(32,33)34)36-30-35-19-27-28(37-30)41(23-8-4-5-9-23)26-11-7-6-10-24(26)29(42)38(27)2/h6-7,10-13,18-19,23H,3-5,8-9,14-17,20H2,1-2H3,(H,35,36,37).
What are the key properties of 11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 579.67 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyl-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).