2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C26H29ClN6O4 — CID 155528659

IUPAC2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCC(Oc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C26H29ClN6O4/c1-3-22(25(35)33-12-14-36-15-13-33)37-18-10-8-17(9-11-18)30-26-29-16-20(27)23(32-26)31-21-7-5-4-6-19(21)24(34)28-2/h4-11,16,22H,3,12-15H2,1-2H3,(H,28,34)(H2,29,30,31,32)
InChIKeyNSRXGGSGKZPAFJ-UHFFFAOYSA-N
MW525.01 g/mol
LogP3.99
Rot. Bonds9

About 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 155528659) has the molecular formula C26H29ClN6O4 and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID155528659
Molecular FormulaC26H29ClN6O4
Molecular Weight525.01 g/mol
Exact Mass524.19
IUPAC Name2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCC(Oc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C26H29ClN6O4/c1-3-22(25(35)33-12-14-36-15-13-33)37-18-10-8-17(9-11-18)30-26-29-16-20(27)23(32-26)31-21-7-5-4-6-19(21)24(34)28-2/h4-11,16,22H,3,12-15H2,1-2H3,(H,28,34)(H2,29,30,31,32)
InChIKeyNSRXGGSGKZPAFJ-UHFFFAOYSA-N
XLogP3.99
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 155528659) is 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CCC(Oc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)cc1)C(=O)N1CCOCC1.
What is the InChIKey of 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is NSRXGGSGKZPAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4/c1-3-22(25(35)33-12-14-36-15-13-33)37-18-10-8-17(9-11-18)30-26-29-16-20(27)23(32-26)31-21-7-5-4-6-19(21)24(34)28-2/h4-11,16,22H,3,12-15H2,1-2H3,(H,28,34)(H2,29,30,31,32).
What are the key properties of 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 525.01 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(1-morpholin-4-yl-1-oxobutan-2-yl)oxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 155528659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).