N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide

C24H26ClN7O3 — CID 155519814

IUPACN-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIInChI=1S/C24H26ClN7O3/c1-15(33)27-18-7-3-4-8-19(18)29-22-17(25)14-26-23(31-22)30-20-10-9-16(13-21(20)35-2)28-24(34)32-11-5-6-12-32/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,27,33)(H,28,34)(H2,26,29,30,31)
InChIKeyIXBQYIJFDYAVJA-UHFFFAOYSA-N
MW495.97 g/mol
LogP5.21
Rot. Bonds7

About N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide

N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide (PubChem CID 155519814) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide
PubChem CID155519814
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC NameN-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIInChI=1S/C24H26ClN7O3/c1-15(33)27-18-7-3-4-8-19(18)29-22-17(25)14-26-23(31-22)30-20-10-9-16(13-21(20)35-2)28-24(34)32-11-5-6-12-32/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,27,33)(H,28,34)(H2,26,29,30,31)
InChIKeyIXBQYIJFDYAVJA-UHFFFAOYSA-N
XLogP5.21
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide (CID 155519814) is N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide is COc1cc(NC(=O)N2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1.
What is the InChIKey of N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide?
The InChIKey is IXBQYIJFDYAVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-15(33)27-18-7-3-4-8-19(18)29-22-17(25)14-26-23(31-22)30-20-10-9-16(13-21(20)35-2)28-24(34)32-11-5-6-12-32/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,27,33)(H,28,34)(H2,26,29,30,31).
What are the key properties of N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide?
N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155519814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).