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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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).