2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide

C30H28ClFN6O3 — CID 24958899

IUPAC2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(F)c1
InChIInChI=1S/C30H28ClFN6O3/c31-27-11-8-23(35-28(39)20-4-3-5-21(32)16-20)17-26(27)29(40)36-24-18-33-30(34-19-24)37-22-6-9-25(10-7-22)41-15-14-38-12-1-2-13-38/h3-11,16-19H,1-2,12-15H2,(H,35,39)(H,36,40)(H,33,34,37)
InChIKeyVMFRIKHWLUTNNI-UHFFFAOYSA-N
MW575.04 g/mol
LogP5.99
Rot. Bonds10

About 2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide

2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide (PubChem CID 24958899) has the molecular formula C30H28ClFN6O3 and a molecular weight of 575.04 g/mol. Its IUPAC name is 2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
PubChem CID24958899
Molecular FormulaC30H28ClFN6O3
Molecular Weight575.04 g/mol
Exact Mass574.19
IUPAC Name2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(F)c1
InChIInChI=1S/C30H28ClFN6O3/c31-27-11-8-23(35-28(39)20-4-3-5-21(32)16-20)17-26(27)29(40)36-24-18-33-30(34-19-24)37-22-6-9-25(10-7-22)41-15-14-38-12-1-2-13-38/h3-11,16-19H,1-2,12-15H2,(H,35,39)(H,36,40)(H,33,34,37)
InChIKeyVMFRIKHWLUTNNI-UHFFFAOYSA-N
XLogP5.99
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.04
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide (CID 24958899) is 2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(F)c1.
What is the InChIKey of 2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is VMFRIKHWLUTNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O3/c31-27-11-8-23(35-28(39)20-4-3-5-21(32)16-20)17-26(27)29(40)36-24-18-33-30(34-19-24)37-22-6-9-25(10-7-22)41-15-14-38-12-1-2-13-38/h3-11,16-19H,1-2,12-15H2,(H,35,39)(H,36,40)(H,33,34,37).
What are the key properties of 2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 575.04 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 24958899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).