(Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine

C27H32N8S — CID 144885064

IUPAC(Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine
SMILESCCS/C=C(\NC)c1cc2c(-c3nc(N4CCNCC4)c4c(C5CCC5)cncc4n3)ccnc2[nH]1
InChIInChI=1S/C27H32N8S/c1-3-36-16-23(28-2)21-13-19-18(7-8-31-25(19)32-21)26-33-22-15-30-14-20(17-5-4-6-17)24(22)27(34-26)35-11-9-29-10-12-35/h7-8,13-17,28-29H,3-6,9-12H2,1-2H3,(H,31,32)/b23-16-
InChIKeyOVLPYAXBNNIMRS-KQWNVCNZSA-N
MW500.68 g/mol
LogP4.52
Rot. Bonds7

About (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine

(Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine (PubChem CID 144885064) has the molecular formula C27H32N8S and a molecular weight of 500.68 g/mol. Its IUPAC name is (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine.

Molecular Properties

Compound Name(Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine
PubChem CID144885064
Molecular FormulaC27H32N8S
Molecular Weight500.68 g/mol
Exact Mass500.25
IUPAC Name(Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine
SMILESCCS/C=C(\NC)c1cc2c(-c3nc(N4CCNCC4)c4c(C5CCC5)cncc4n3)ccnc2[nH]1
InChIInChI=1S/C27H32N8S/c1-3-36-16-23(28-2)21-13-19-18(7-8-31-25(19)32-21)26-33-22-15-30-14-20(17-5-4-6-17)24(22)27(34-26)35-11-9-29-10-12-35/h7-8,13-17,28-29H,3-6,9-12H2,1-2H3,(H,31,32)/b23-16-
InChIKeyOVLPYAXBNNIMRS-KQWNVCNZSA-N
XLogP4.52
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine with MolForge

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Launch Full Analysis

Related Compounds

5-cyclopropyl-2-[2-[(2-methyloxolan-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 144599759
2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 121279942
2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 118224834
N-methyl-4-(4-piperazin-1-yl-5-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 155394421
4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-5,8-difluoro-9H-pyrido[2,3-b]indole
CID 123791487
1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
CID 90098795
[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 90098638
5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 90099467
4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole
CID 123708933
2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 90099564
ethyl 4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 90099427
1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90098538

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine?
The IUPAC name of (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine (CID 144885064) is (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine.
What is the SMILES notation for (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine?
The canonical SMILES for (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine is CCS/C=C(\NC)c1cc2c(-c3nc(N4CCNCC4)c4c(C5CCC5)cncc4n3)ccnc2[nH]1.
What is the InChIKey of (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine?
The InChIKey is OVLPYAXBNNIMRS-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H32N8S/c1-3-36-16-23(28-2)21-13-19-18(7-8-31-25(19)32-21)26-33-22-15-30-14-20(17-5-4-6-17)24(22)27(34-26)35-11-9-29-10-12-35/h7-8,13-17,28-29H,3-6,9-12H2,1-2H3,(H,31,32)/b23-16-.
What are the key properties of (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine?
(Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine has a molecular weight of 500.68 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-ethylsulfanyl-N-methylethenamine is sourced from PubChem (CID 144885064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).