1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea

C25H28N8O2 — CID 171546462

IUPAC1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea
SMILESC#Cc1cc(NC(=O)NCC2COC2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C25H28N8O2/c1-3-18-12-22(30-25(34)27-13-17-15-35-16-17)29-23-21(18)14-26-24(31-23)28-19-4-6-20(7-5-19)33-10-8-32(2)9-11-33/h1,4-7,12,14,17H,8-11,13,15-16H2,2H3,(H3,26,27,28,29,30,31,34)
InChIKeyOTGFUOBKNRWAFL-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.27
Rot. Bonds6

About 1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea

1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea (PubChem CID 171546462) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea
PubChem CID171546462
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea
SMILESC#Cc1cc(NC(=O)NCC2COC2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C25H28N8O2/c1-3-18-12-22(30-25(34)27-13-17-15-35-16-17)29-23-21(18)14-26-24(31-23)28-19-4-6-20(7-5-19)33-10-8-32(2)9-11-33/h1,4-7,12,14,17H,8-11,13,15-16H2,2H3,(H3,26,27,28,29,30,31,34)
InChIKeyOTGFUOBKNRWAFL-UHFFFAOYSA-N
XLogP2.27
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate
CID 171546287
1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea
CID 171546241
1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546285
1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546226
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide
CID 171546237
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546652
1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546411
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
1-cyclopentyl-3-[5-ethynyl-2-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546484
[5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10293038
6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one
CID 151440366

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea?
The IUPAC name of 1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea (CID 171546462) is 1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea.
What is the SMILES notation for 1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea?
The canonical SMILES for 1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea is C#Cc1cc(NC(=O)NCC2COC2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12.
What is the InChIKey of 1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea?
The InChIKey is OTGFUOBKNRWAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-3-18-12-22(30-25(34)27-13-17-15-35-16-17)29-23-21(18)14-26-24(31-23)28-19-4-6-20(7-5-19)33-10-8-32(2)9-11-33/h1,4-7,12,14,17H,8-11,13,15-16H2,2H3,(H3,26,27,28,29,30,31,34).
What are the key properties of 1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea?
1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea has a molecular weight of 472.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea is sourced from PubChem (CID 171546462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).