2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C30H33ClN8O3 — CID 162674553

IUPAC2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCN1CCN(C(=O)c2cccn2-c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1
InChIInChI=1S/C30H33ClN8O3/c1-4-37-14-16-38(17-15-37)29(41)25-10-7-13-39(25)20-11-12-24(26(18-20)42-3)35-30-33-19-22(31)27(36-30)34-23-9-6-5-8-21(23)28(40)32-2/h5-13,18-19H,4,14-17H2,1-3H3,(H,32,40)(H2,33,34,35,36)
InChIKeyHOKUGWAHUONICB-UHFFFAOYSA-N
MW589.10 g/mol
LogP4.55
Rot. Bonds9

About 2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 162674553) has the molecular formula C30H33ClN8O3 and a molecular weight of 589.10 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID162674553
Molecular FormulaC30H33ClN8O3
Molecular Weight589.10 g/mol
Exact Mass588.24
IUPAC Name2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCN1CCN(C(=O)c2cccn2-c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1
InChIInChI=1S/C30H33ClN8O3/c1-4-37-14-16-38(17-15-37)29(41)25-10-7-13-39(25)20-11-12-24(26(18-20)42-3)35-30-33-19-22(31)27(36-30)34-23-9-6-5-8-21(23)28(40)32-2/h5-13,18-19H,4,14-17H2,1-3H3,(H,32,40)(H2,33,34,35,36)
InChIKeyHOKUGWAHUONICB-UHFFFAOYSA-N
XLogP4.55
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.10
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Vs-4718
CID 25073775
2-((5-chloro-2-((2-methoxy-4-morpholin-4-ylphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide
CID 9934347
Xmd8-92
CID 46843772
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
Jak3-IN-1
CID 92042864
Dclk1-IN-1
CID 134457640
2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
CID 25113170
4-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218603
2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218613
5-Fluoro-2-((2-((4-(4-isopropylpiperazin-1-yl)-2-methoxyphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218614
2,4-difluoro-6-[(2-{[4-[4-(1-methylethyl)-1-piperazinyl]-2-(methyloxy)phenyl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218616
4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218617

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 162674553) is 2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CCN1CCN(C(=O)c2cccn2-c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is HOKUGWAHUONICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O3/c1-4-37-14-16-38(17-15-37)29(41)25-10-7-13-39(25)20-11-12-24(26(18-20)42-3)35-30-33-19-22(31)27(36-30)34-23-9-6-5-8-21(23)28(40)32-2/h5-13,18-19H,4,14-17H2,1-3H3,(H,32,40)(H2,33,34,35,36).
What are the key properties of 2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 589.10 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[2-(4-ethylpiperazine-1-carbonyl)pyrrol-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 162674553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).