N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide

C26H28N6O2 — CID 69219432

IUPACN-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide
SMILESCC(C)(C(=O)NC1CCCC1)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncn3)cc1N2
InChIInChI=1S/C26H28N6O2/c1-26(2,25(34)30-17-5-3-4-6-17)16-7-10-20-22(13-16)32-24(33)19-9-8-18(14-21(19)31-20)29-23-11-12-27-15-28-23/h7-15,17,31H,3-6H2,1-2H3,(H,30,34)(H,32,33)(H,27,28,29)
InChIKeySECFJULQOMMMOG-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.87
Rot. Bonds5

About N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide

N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide (PubChem CID 69219432) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide
PubChem CID69219432
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC NameN-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide
SMILESCC(C)(C(=O)NC1CCCC1)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncn3)cc1N2
InChIInChI=1S/C26H28N6O2/c1-26(2,25(34)30-17-5-3-4-6-17)16-7-10-20-22(13-16)32-24(33)19-9-8-18(14-21(19)31-20)29-23-11-12-27-15-28-23/h7-15,17,31H,3-6H2,1-2H3,(H,30,34)(H,32,33)(H,27,28,29)
InChIKeySECFJULQOMMMOG-UHFFFAOYSA-N
XLogP4.87
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide
CID 69218966
2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 69219574
9-[[2-[(2-chloro-4-pyridinyl)amino]-4-pyridinyl]amino]-3-(2-hydroxypropan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 45271177
2-methyl-2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 69216563
2-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methoxy-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219378
2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid
CID 69219483
N-cyclopentyl-2-methyl-2-(4-methylphenyl)propanamide
CID 113198015
2-(4-chlorophenyl)-N-cyclopentyl-2-methylpropanamide
CID 47300023
N-cyclooctyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52794924
methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 91558706
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 69228132
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 69227896

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide?
The IUPAC name of N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide (CID 69219432) is N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide is CC(C)(C(=O)NC1CCCC1)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncn3)cc1N2.
What is the InChIKey of N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide?
The InChIKey is SECFJULQOMMMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-26(2,25(34)30-17-5-3-4-6-17)16-7-10-20-22(13-16)32-24(33)19-9-8-18(14-21(19)31-20)29-23-11-12-27-15-28-23/h7-15,17,31H,3-6H2,1-2H3,(H,30,34)(H,32,33)(H,27,28,29).
What are the key properties of N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide?
N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide has a molecular weight of 456.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-methyl-2-[6-oxo-9-(pyrimidin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 69219432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).