(E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

C42H47N11O — CID 158532970

IUPAC(E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
SMILESCC(C)n1cc(-c2ccnc(Nc3ccccc3)n2)c2ccncc21.CC(C)n1cc(C(=O)/C=C/N(C)C)c2ccncc21.NC(N)=Nc1ccccc1
InChIInChI=1S/C20H19N5.C15H19N3O.C7H9N3/c1-14(2)25-13-17(16-8-10-21-12-19(16)25)18-9-11-22-20(24-18)23-15-6-4-3-5-7-15;1-11(2)18-10-13(15(19)6-8-17(3)4)12-5-7-16-9-14(12)18;8-7(9)10-6-4-2-1-3-5-6/h3-14H,1-2H3,(H,22,23,24);5-11H,1-4H3;1-5H,(H4,8,9,10)/b;8-6+;
InChIKeyHNPGTUVWUIDRIH-MMVXAHOZSA-N
MW721.91 g/mol
LogP8.28
Rot. Bonds9

About (E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

(E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 158532970) has the molecular formula C42H47N11O and a molecular weight of 721.91 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
PubChem CID158532970
Molecular FormulaC42H47N11O
Molecular Weight721.91 g/mol
Exact Mass721.40
IUPAC Name(E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
SMILESCC(C)n1cc(-c2ccnc(Nc3ccccc3)n2)c2ccncc21.CC(C)n1cc(C(=O)/C=C/N(C)C)c2ccncc21.NC(N)=Nc1ccccc1
InChIInChI=1S/C20H19N5.C15H19N3O.C7H9N3/c1-14(2)25-13-17(16-8-10-21-12-19(16)25)18-9-11-22-20(24-18)23-15-6-4-3-5-7-15;1-11(2)18-10-13(15(19)6-8-17(3)4)12-5-7-16-9-14(12)18;8-7(9)10-6-4-2-1-3-5-6/h3-14H,1-2H3,(H,22,23,24);5-11H,1-4H3;1-5H,(H4,8,9,10)/b;8-6+;
InChIKeyHNPGTUVWUIDRIH-MMVXAHOZSA-N
XLogP8.28
TPSA158.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.91
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Wmc 26
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[3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of (E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (CID 158532970) is (E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for (E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is CC(C)n1cc(-c2ccnc(Nc3ccccc3)n2)c2ccncc21.CC(C)n1cc(C(=O)/C=C/N(C)C)c2ccncc21.NC(N)=Nc1ccccc1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is HNPGTUVWUIDRIH-MMVXAHOZSA-N. The full InChI is InChI=1S/C20H19N5.C15H19N3O.C7H9N3/c1-14(2)25-13-17(16-8-10-21-12-19(16)25)18-9-11-22-20(24-18)23-15-6-4-3-5-7-15;1-11(2)18-10-13(15(19)6-8-17(3)4)12-5-7-16-9-14(12)18;8-7(9)10-6-4-2-1-3-5-6/h3-14H,1-2H3,(H,22,23,24);5-11H,1-4H3;1-5H,(H4,8,9,10)/b;8-6+;.
What are the key properties of (E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
(E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 721.91 g/mol, XLogP of 8.28, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one;2-phenylguanidine;N-phenyl-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 158532970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).