2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one

C31H35N9O2 — CID 67131434

IUPAC2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one
SMILESCCCCC1(C2(NCC3CC3)NC(=Cc3c[nH]c4ncccc34)C(=O)N2C)NC(=O)C(=Cc2c[nH]c3ncccc23)N1
InChIInChI=1S/C31H35N9O2/c1-3-4-11-30(37-24(28(41)39-30)14-20-17-34-26-22(20)7-5-12-32-26)31(36-16-19-9-10-19)38-25(29(42)40(31)2)15-21-18-35-27-23(21)8-6-13-33-27/h5-8,12-15,17-19,36-38H,3-4,9-11,16H2,1-2H3,(H,32,34)(H,33,35)(H,39,41)
InChIKeyKMXSSAPIWCHUHI-UHFFFAOYSA-N
MW565.68 g/mol
LogP3.14
Rot. Bonds9

About 2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one

2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one (PubChem CID 67131434) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one.

Molecular Properties

Compound Name2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one
PubChem CID67131434
Molecular FormulaC31H35N9O2
Molecular Weight565.68 g/mol
Exact Mass565.29
IUPAC Name2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one
SMILESCCCCC1(C2(NCC3CC3)NC(=Cc3c[nH]c4ncccc34)C(=O)N2C)NC(=O)C(=Cc2c[nH]c3ncccc23)N1
InChIInChI=1S/C31H35N9O2/c1-3-4-11-30(37-24(28(41)39-30)14-20-17-34-26-22(20)7-5-12-32-26)31(36-16-19-9-10-19)38-25(29(42)40(31)2)15-21-18-35-27-23(21)8-6-13-33-27/h5-8,12-15,17-19,36-38H,3-4,9-11,16H2,1-2H3,(H,32,34)(H,33,35)(H,39,41)
InChIKeyKMXSSAPIWCHUHI-UHFFFAOYSA-N
XLogP3.14
TPSA142.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one?
The IUPAC name of 2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one (CID 67131434) is 2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one.
What is the SMILES notation for 2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one?
The canonical SMILES for 2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one is CCCCC1(C2(NCC3CC3)NC(=Cc3c[nH]c4ncccc34)C(=O)N2C)NC(=O)C(=Cc2c[nH]c3ncccc23)N1.
What is the InChIKey of 2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one?
The InChIKey is KMXSSAPIWCHUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-3-4-11-30(37-24(28(41)39-30)14-20-17-34-26-22(20)7-5-12-32-26)31(36-16-19-9-10-19)38-25(29(42)40(31)2)15-21-18-35-27-23(21)8-6-13-33-27/h5-8,12-15,17-19,36-38H,3-4,9-11,16H2,1-2H3,(H,32,34)(H,33,35)(H,39,41).
What are the key properties of 2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one?
2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one has a molecular weight of 565.68 g/mol, XLogP of 3.14, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-2-yl]-2-(cyclopropylmethylamino)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)imidazolidin-4-one is sourced from PubChem (CID 67131434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).