(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde

C34H40ClN7O2 — CID 178147894

IUPAC(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde
SMILESCN1CCN(C(=O)/C=C\Cl)CC1.Nc1ncccc1-c1nc2ccc(C3CC3)cc2n1-c1ccccc1.O=CN1CCCC1
InChIInChI=1S/C21H18N4.C8H13ClN2O.C5H9NO/c22-20-17(7-4-12-23-20)21-24-18-11-10-15(14-8-9-14)13-19(18)25(21)16-5-2-1-3-6-16;1-10-4-6-11(7-5-10)8(12)2-3-9;7-5-6-3-1-2-4-6/h1-7,10-14H,8-9H2,(H2,22,23);2-3H,4-7H2,1H3;5H,1-4H2/b;3-2-;
InChIKeySRMPWCLBLBBNAG-PMOSZIESSA-N
MW614.19 g/mol
LogP5.30
Rot. Bonds5

About (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde

(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde (PubChem CID 178147894) has the molecular formula C34H40ClN7O2 and a molecular weight of 614.19 g/mol. Its IUPAC name is (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde
PubChem CID178147894
Molecular FormulaC34H40ClN7O2
Molecular Weight614.19 g/mol
Exact Mass613.29
IUPAC Name(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde
SMILESCN1CCN(C(=O)/C=C\Cl)CC1.Nc1ncccc1-c1nc2ccc(C3CC3)cc2n1-c1ccccc1.O=CN1CCCC1
InChIInChI=1S/C21H18N4.C8H13ClN2O.C5H9NO/c22-20-17(7-4-12-23-20)21-24-18-11-10-15(14-8-9-14)13-19(18)25(21)16-5-2-1-3-6-16;1-10-4-6-11(7-5-10)8(12)2-3-9;7-5-6-3-1-2-4-6/h1-7,10-14H,8-9H2,(H2,22,23);2-3H,4-7H2,1H3;5H,1-4H2/b;3-2-;
InChIKeySRMPWCLBLBBNAG-PMOSZIESSA-N
XLogP5.30
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.19
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 178147861
1-[(2R)-4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 178147886
1-[4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 178147794
tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 178147988
1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 178148064
3-[4-[2-(2-amino-3-pyridinyl)-5-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbaldehyde
CID 178147898
1-[(9S)-9-[4-[2-(2-amino-3-pyridinyl)-5-cyclopropylimidazo[4,5-b]pyridin-3-yl]phenyl]-1,4,7-triazacycloundec-4-yl]prop-2-en-1-one;formaldehyde
CID 178147953
1-[(2R,5S)-4-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 178147977
3-[3-(2,3-dihydro-1H-inden-5-yl)-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 176982056
[4-[2-(2-amino-3-pyridinyl)-5-(5-cyclopropyl-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171495649
1-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 171563380
3-[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 58345030

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde?
The IUPAC name of (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde (CID 178147894) is (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde?
The canonical SMILES for (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde is CN1CCN(C(=O)/C=C\Cl)CC1.Nc1ncccc1-c1nc2ccc(C3CC3)cc2n1-c1ccccc1.O=CN1CCCC1.
What is the InChIKey of (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde?
The InChIKey is SRMPWCLBLBBNAG-PMOSZIESSA-N. The full InChI is InChI=1S/C21H18N4.C8H13ClN2O.C5H9NO/c22-20-17(7-4-12-23-20)21-24-18-11-10-15(14-8-9-14)13-19(18)25(21)16-5-2-1-3-6-16;1-10-4-6-11(7-5-10)8(12)2-3-9;7-5-6-3-1-2-4-6/h1-7,10-14H,8-9H2,(H2,22,23);2-3H,4-7H2,1H3;5H,1-4H2/b;3-2-;.
What are the key properties of (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde?
(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde has a molecular weight of 614.19 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-(6-cyclopropyl-1-phenylbenzimidazol-2-yl)pyridin-2-amine;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 178147894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).