N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide

C26H30N8O3 — CID 175040828

IUPACN-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESNC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccccc4N4CCOCC4)n3)CC2)cc1
InChIInChI=1S/C26H30N8O3/c27-24(35)19-5-7-20(8-6-19)29-26(36)34-13-11-33(12-14-34)23-9-10-28-25(31-23)30-21-3-1-2-4-22(21)32-15-17-37-18-16-32/h1-10H,11-18H2,(H2,27,35)(H,29,36)(H,28,30,31)
InChIKeyYQZQAIWHQVHSGW-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.51
Rot. Bonds6

About N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 175040828) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID175040828
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC NameN-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESNC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccccc4N4CCOCC4)n3)CC2)cc1
InChIInChI=1S/C26H30N8O3/c27-24(35)19-5-7-20(8-6-19)29-26(36)34-13-11-33(12-14-34)23-9-10-28-25(31-23)30-21-3-1-2-4-22(21)32-15-17-37-18-16-32/h1-10H,11-18H2,(H2,27,35)(H,29,36)(H,28,30,31)
InChIKeyYQZQAIWHQVHSGW-UHFFFAOYSA-N
XLogP2.51
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155549553
N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 154637083
N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155556296
2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194788
2-(2-morpholin-4-ylanilino)-N-phenylpyrimidine-5-carboxamide
CID 109265133
4-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]methyl]benzoic acid
CID 118899143
1-[3-[[4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905634
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
2-(2-morpholin-4-ylanilino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109295475
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
2-(2-methylanilino)-N-(2-morpholin-4-ylphenyl)pyrimidine-4-carboxamide
CID 109313668

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (CID 175040828) is N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is NC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccccc4N4CCOCC4)n3)CC2)cc1.
What is the InChIKey of N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is YQZQAIWHQVHSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c27-24(35)19-5-7-20(8-6-19)29-26(36)34-13-11-33(12-14-34)23-9-10-28-25(31-23)30-21-3-1-2-4-22(21)32-15-17-37-18-16-32/h1-10H,11-18H2,(H2,27,35)(H,29,36)(H,28,30,31).
What are the key properties of N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 175040828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).