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

C24H26ClN7O4 — CID 155559863

IUPACN-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIInChI=1S/C24H26ClN7O4/c1-15(33)27-18-5-3-4-6-19(18)29-22-17(25)14-26-23(31-22)30-20-8-7-16(13-21(20)35-2)28-24(34)32-9-11-36-12-10-32/h3-8,13-14H,9-12H2,1-2H3,(H,27,33)(H,28,34)(H2,26,29,30,31)
InChIKeyUQWDXRWKSYDDTE-UHFFFAOYSA-N
MW511.97 g/mol
LogP4.45
Rot. Bonds7

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

N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide (PubChem CID 155559863) has the molecular formula C24H26ClN7O4 and a molecular weight of 511.97 g/mol. Its IUPAC name is N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide
PubChem CID155559863
Molecular FormulaC24H26ClN7O4
Molecular Weight511.97 g/mol
Exact Mass511.17
IUPAC NameN-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIInChI=1S/C24H26ClN7O4/c1-15(33)27-18-5-3-4-6-19(18)29-22-17(25)14-26-23(31-22)30-20-8-7-16(13-21(20)35-2)28-24(34)32-9-11-36-12-10-32/h3-8,13-14H,9-12H2,1-2H3,(H,27,33)(H,28,34)(H2,26,29,30,31)
InChIKeyUQWDXRWKSYDDTE-UHFFFAOYSA-N
XLogP4.45
TPSA129.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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]morpholine-4-carboxamide?
The IUPAC name of N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide (CID 155559863) is N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide is COc1cc(NC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1.
What is the InChIKey of N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide?
The InChIKey is UQWDXRWKSYDDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O4/c1-15(33)27-18-5-3-4-6-19(18)29-22-17(25)14-26-23(31-22)30-20-8-7-16(13-21(20)35-2)28-24(34)32-9-11-36-12-10-32/h3-8,13-14H,9-12H2,1-2H3,(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]morpholine-4-carboxamide?
N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide has a molecular weight of 511.97 g/mol, XLogP of 4.45, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carboxamide is sourced from PubChem (CID 155559863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).