N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide

C27H29ClN6O3 — CID 58716601

IUPACN-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
SMILESO=C(NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1)N1CCOCC1
InChIInChI=1S/C27H29ClN6O3/c28-21-5-1-19(2-6-21)24-9-12-29-26(32-24)30-22-7-3-20(4-8-22)25(35)33-13-10-23(11-14-33)31-27(36)34-15-17-37-18-16-34/h1-9,12,23H,10-11,13-18H2,(H,31,36)(H,29,30,32)
InChIKeyNIEPKBNPHZJLPY-UHFFFAOYSA-N
MW521.02 g/mol
LogP4.19
Rot. Bonds5

About N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide

N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide (PubChem CID 58716601) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
PubChem CID58716601
Molecular FormulaC27H29ClN6O3
Molecular Weight521.02 g/mol
Exact Mass520.20
IUPAC NameN-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
SMILESO=C(NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1)N1CCOCC1
InChIInChI=1S/C27H29ClN6O3/c28-21-5-1-19(2-6-21)24-9-12-29-26(32-24)30-22-7-3-20(4-8-22)25(35)33-13-10-23(11-14-33)31-27(36)34-15-17-37-18-16-34/h1-9,12,23H,10-11,13-18H2,(H,31,36)(H,29,30,32)
InChIKeyNIEPKBNPHZJLPY-UHFFFAOYSA-N
XLogP4.19
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide (CID 58716601) is N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide is O=C(NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1)N1CCOCC1.
What is the InChIKey of N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide?
The InChIKey is NIEPKBNPHZJLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c28-21-5-1-19(2-6-21)24-9-12-29-26(32-24)30-22-7-3-20(4-8-22)25(35)33-13-10-23(11-14-33)31-27(36)34-15-17-37-18-16-34/h1-9,12,23H,10-11,13-18H2,(H,31,36)(H,29,30,32).
What are the key properties of N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide?
N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide has a molecular weight of 521.02 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide is sourced from PubChem (CID 58716601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).