[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone

C31H36FN7O2 — CID 67109851

IUPAC[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(Nc2ncc3ccn(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c3n2)cc1CN1CC(C)NC(C)C1
InChIInChI=1S/C31H36FN7O2/c1-20-4-5-25(14-24(20)19-37-17-21(2)34-22(3)18-37)35-31-33-16-23-8-9-39(29(23)36-31)26-6-7-27(28(32)15-26)30(40)38-10-12-41-13-11-38/h4-9,14-16,21-22,34H,10-13,17-19H2,1-3H3,(H,33,35,36)
InChIKeySNBPHFRMMXVZCX-UHFFFAOYSA-N
MW557.67 g/mol
LogP4.27
Rot. Bonds6

About [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone

[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone (PubChem CID 67109851) has the molecular formula C31H36FN7O2 and a molecular weight of 557.67 g/mol. Its IUPAC name is [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
PubChem CID67109851
Molecular FormulaC31H36FN7O2
Molecular Weight557.67 g/mol
Exact Mass557.29
IUPAC Name[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(Nc2ncc3ccn(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c3n2)cc1CN1CC(C)NC(C)C1
InChIInChI=1S/C31H36FN7O2/c1-20-4-5-25(14-24(20)19-37-17-21(2)34-22(3)18-37)35-31-33-16-23-8-9-39(29(23)36-31)26-6-7-27(28(32)15-26)30(40)38-10-12-41-13-11-38/h4-9,14-16,21-22,34H,10-13,17-19H2,1-3H3,(H,33,35,36)
InChIKeySNBPHFRMMXVZCX-UHFFFAOYSA-N
XLogP4.27
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 174610880
N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70986023
[2,6-difluoro-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 143843172
CID 163556476
CID 163556476
6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one
CID 68987223
N-[5-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 143843251
7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 68991375
[4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol
CID 67109835
[4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol
CID 68990060
N-(4-fluoro-3-methylphenyl)-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 141245795
7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 89160524
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70985874

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone (CID 67109851) is [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone is Cc1ccc(Nc2ncc3ccn(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c3n2)cc1CN1CC(C)NC(C)C1.
What is the InChIKey of [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
The InChIKey is SNBPHFRMMXVZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O2/c1-20-4-5-25(14-24(20)19-37-17-21(2)34-22(3)18-37)35-31-33-16-23-8-9-39(29(23)36-31)26-6-7-27(28(32)15-26)30(40)38-10-12-41-13-11-38/h4-9,14-16,21-22,34H,10-13,17-19H2,1-3H3,(H,33,35,36).
What are the key properties of [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone has a molecular weight of 557.67 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67109851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).