3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C32H36ClN7O2 — CID 70991822

IUPAC3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCC(C)(C)Nc1ncnc2c1c(-c1ccccc1Cl)cn2CC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C32H36ClN7O2/c1-32(2,3)37-29-28-24(23-9-5-6-10-25(23)33)18-39(30(28)35-20-34-29)19-27(41)38-15-13-22(14-16-38)40-17-12-21-8-4-7-11-26(21)36-31(40)42/h4-11,18,20,22H,12-17,19H2,1-3H3,(H,36,42)(H,34,35,37)
InChIKeyGLBQBFBKVRLDCX-UHFFFAOYSA-N
MW586.14 g/mol
LogP6.04
Rot. Bonds5

About 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 70991822) has the molecular formula C32H36ClN7O2 and a molecular weight of 586.14 g/mol. Its IUPAC name is 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID70991822
Molecular FormulaC32H36ClN7O2
Molecular Weight586.14 g/mol
Exact Mass585.26
IUPAC Name3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCC(C)(C)Nc1ncnc2c1c(-c1ccccc1Cl)cn2CC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C32H36ClN7O2/c1-32(2,3)37-29-28-24(23-9-5-6-10-25(23)33)18-39(30(28)35-20-34-29)19-27(41)38-15-13-22(14-16-38)40-17-12-21-8-4-7-11-26(21)36-31(40)42/h4-11,18,20,22H,12-17,19H2,1-3H3,(H,36,42)(H,34,35,37)
InChIKeyGLBQBFBKVRLDCX-UHFFFAOYSA-N
XLogP6.04
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.14
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 70991822) is 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CC(C)(C)Nc1ncnc2c1c(-c1ccccc1Cl)cn2CC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is GLBQBFBKVRLDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN7O2/c1-32(2,3)37-29-28-24(23-9-5-6-10-25(23)33)18-39(30(28)35-20-34-29)19-27(41)38-15-13-22(14-16-38)40-17-12-21-8-4-7-11-26(21)36-31(40)42/h4-11,18,20,22H,12-17,19H2,1-3H3,(H,36,42)(H,34,35,37).
What are the key properties of 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 586.14 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[4-(tert-butylamino)-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70991822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).