5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile

C27H33N7O — CID 123513861

IUPAC5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile
SMILES[H]/N=C/C(/C=N/CCN1CCOCC1)c1cnc2[nH]cc(-c3ccc(NCC(C)C)c(C#N)c3)c2c1
InChIInChI=1S/C27H33N7O/c1-19(2)15-31-26-4-3-20(11-21(26)13-28)25-18-33-27-24(25)12-22(17-32-27)23(14-29)16-30-5-6-34-7-9-35-10-8-34/h3-4,11-12,14,16-19,23,29,31H,5-10,15H2,1-2H3,(H,32,33)/b29-14+,30-16+
InChIKeyQFZQJHPZWQDPPE-BNXBVTDDSA-N
MW471.61 g/mol
LogP4.31
Rot. Bonds10

About 5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile

5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile (PubChem CID 123513861) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile.

Molecular Properties

Compound Name5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile
PubChem CID123513861
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile
SMILES[H]/N=C/C(/C=N/CCN1CCOCC1)c1cnc2[nH]cc(-c3ccc(NCC(C)C)c(C#N)c3)c2c1
InChIInChI=1S/C27H33N7O/c1-19(2)15-31-26-4-3-20(11-21(26)13-28)25-18-33-27-24(25)12-22(17-32-27)23(14-29)16-30-5-6-34-7-9-35-10-8-34/h3-4,11-12,14,16-19,23,29,31H,5-10,15H2,1-2H3,(H,32,33)/b29-14+,30-16+
InChIKeyQFZQJHPZWQDPPE-BNXBVTDDSA-N
XLogP4.31
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile?
The IUPAC name of 5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile (CID 123513861) is 5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile.
What is the SMILES notation for 5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile?
The canonical SMILES for 5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile is [H]/N=C/C(/C=N/CCN1CCOCC1)c1cnc2[nH]cc(-c3ccc(NCC(C)C)c(C#N)c3)c2c1.
What is the InChIKey of 5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile?
The InChIKey is QFZQJHPZWQDPPE-BNXBVTDDSA-N. The full InChI is InChI=1S/C27H33N7O/c1-19(2)15-31-26-4-3-20(11-21(26)13-28)25-18-33-27-24(25)12-22(17-32-27)23(14-29)16-30-5-6-34-7-9-35-10-8-34/h3-4,11-12,14,16-19,23,29,31H,5-10,15H2,1-2H3,(H,32,33)/b29-14+,30-16+.
What are the key properties of 5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile?
5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile has a molecular weight of 471.61 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-imino-3-(2-morpholin-4-ylethylimino)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-methylpropylamino)benzonitrile is sourced from PubChem (CID 123513861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).