[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone

C30H34N6O2 — CID 146274685

IUPAC[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C30H34N6O2/c1-20-16-24(17-21(2)28(20)35-10-8-34(3)9-11-35)26-19-32-29-27(33-26)25(18-31-29)22-4-6-23(7-5-22)30(37)36-12-14-38-15-13-36/h4-7,16-19H,8-15H2,1-3H3,(H,31,32)
InChIKeyOHDLQUYVILSENA-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.13
Rot. Bonds4

About [4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone

[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 146274685) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is [4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID146274685
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C30H34N6O2/c1-20-16-24(17-21(2)28(20)35-10-8-34(3)9-11-35)26-19-32-29-27(33-26)25(18-31-29)22-4-6-23(7-5-22)30(37)36-12-14-38-15-13-36/h4-7,16-19H,8-15H2,1-3H3,(H,31,32)
InChIKeyOHDLQUYVILSENA-UHFFFAOYSA-N
XLogP4.13
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 146274836
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855
4-[2-[(4aS)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;[4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;[4-[2-[(4aS)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;[4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 167587820
N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide
CID 155457255
4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide
CID 167586906
[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 167220222
3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone
CID 167220515
[4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 167220312
4-[2-[(4aS)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 155777585
(3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone
CID 166809828
3-[4-[2-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-1,3-oxazolidin-2-one
CID 155457394

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone (CID 146274685) is [4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc(C)c1N1CCN(C)CC1.
What is the InChIKey of [4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is OHDLQUYVILSENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-20-16-24(17-21(2)28(20)35-10-8-34(3)9-11-35)26-19-32-29-27(33-26)25(18-31-29)22-4-6-23(7-5-22)30(37)36-12-14-38-15-13-36/h4-7,16-19H,8-15H2,1-3H3,(H,31,32).
What are the key properties of [4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone?
[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 510.64 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 146274685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).