2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one

C57H58N16O — CID 174612511

IUPAC2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(C(=O)C(Cn5cc(-c6cnc7[nH]cc(-c8cc(CC)nc(NC)n8)c7c6)cn5)N5CCCc6ccccc65)N5CCCc6ccccc65)c4)cc23)nc(NC)n1
InChIInChI=1S/C57H58N16O/c1-5-41-23-47(68-56(58-3)66-41)45-29-62-54-43(45)21-37(25-60-54)39-27-64-70(31-39)33-51(72-19-11-15-35-13-7-9-17-49(35)72)53(74)52(73-20-12-16-36-14-8-10-18-50(36)73)34-71-32-40(28-65-71)38-22-44-46(30-63-55(44)61-26-38)48-24-42(6-2)67-57(59-4)69-48/h7-10,13-14,17-18,21-32,51-52H,5-6,11-12,15-16,19-20,33-34H2,1-4H3,(H,60,62)(H,61,63)(H,58,66,68)(H,59,67,69)
InChIKeyYJEQTCWSQAWEMY-UHFFFAOYSA-N
MW983.20 g/mol
LogP9.20
Rot. Bonds16

About 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one

2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one (PubChem CID 174612511) has the molecular formula C57H58N16O and a molecular weight of 983.20 g/mol. Its IUPAC name is 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one
PubChem CID174612511
Molecular FormulaC57H58N16O
Molecular Weight983.20 g/mol
Exact Mass982.50
IUPAC Name2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(C(=O)C(Cn5cc(-c6cnc7[nH]cc(-c8cc(CC)nc(NC)n8)c7c6)cn5)N5CCCc6ccccc65)N5CCCc6ccccc65)c4)cc23)nc(NC)n1
InChIInChI=1S/C57H58N16O/c1-5-41-23-47(68-56(58-3)66-41)45-29-62-54-43(45)21-37(25-60-54)39-27-64-70(31-39)33-51(72-19-11-15-35-13-7-9-17-49(35)72)53(74)52(73-20-12-16-36-14-8-10-18-50(36)73)34-71-32-40(28-65-71)38-22-44-46(30-63-55(44)61-26-38)48-24-42(6-2)67-57(59-4)69-48/h7-10,13-14,17-18,21-32,51-52H,5-6,11-12,15-16,19-20,33-34H2,1-4H3,(H,60,62)(H,61,63)(H,58,66,68)(H,59,67,69)
InChIKeyYJEQTCWSQAWEMY-UHFFFAOYSA-N
XLogP9.20
TPSA192.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.20
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one with MolForge

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Related Compounds

4-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-ethyl-N-methylpyrimidin-2-amine
CID 58425504
1-[2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 174612515
2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 44594560
prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate
CID 91113024
2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 67402388
4-ethyl-6-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 25165174
4-butyl-N-methyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 141339665
[4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methanamine
CID 67403554
2-[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetamide
CID 90029204
3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]triazol-1-yl]-3-phenylpropanoic acid
CID 66778700
3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
CID 72943450
2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
CID 62901418

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one?
The IUPAC name of 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one (CID 174612511) is 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one?
The canonical SMILES for 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one is CCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(C(=O)C(Cn5cc(-c6cnc7[nH]cc(-c8cc(CC)nc(NC)n8)c7c6)cn5)N5CCCc6ccccc65)N5CCCc6ccccc65)c4)cc23)nc(NC)n1.
What is the InChIKey of 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one?
The InChIKey is YJEQTCWSQAWEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58N16O/c1-5-41-23-47(68-56(58-3)66-41)45-29-62-54-43(45)21-37(25-60-54)39-27-64-70(31-39)33-51(72-19-11-15-35-13-7-9-17-49(35)72)53(74)52(73-20-12-16-36-14-8-10-18-50(36)73)34-71-32-40(28-65-71)38-22-44-46(30-63-55(44)61-26-38)48-24-42(6-2)67-57(59-4)69-48/h7-10,13-14,17-18,21-32,51-52H,5-6,11-12,15-16,19-20,33-34H2,1-4H3,(H,60,62)(H,61,63)(H,58,66,68)(H,59,67,69).
What are the key properties of 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one?
2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one has a molecular weight of 983.20 g/mol, XLogP of 9.20, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,4-dihydro-2H-quinolin-1-yl)-1,5-bis[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]pentan-3-one is sourced from PubChem (CID 174612511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).