cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate

C26H29N7O2 — CID 171546287

IUPACcyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate
SMILESC#Cc1cc(NC(=O)OC2CCCC2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C26H29N7O2/c1-3-18-16-23(30-26(34)35-21-6-4-5-7-21)29-24-22(18)17-27-25(31-24)28-19-8-10-20(11-9-19)33-14-12-32(2)13-15-33/h1,8-11,16-17,21H,4-7,12-15H2,2H3,(H2,27,28,29,30,31,34)
InChIKeyXDYPVAXQSZQGPI-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.99
Rot. Bonds5

About cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate

cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate (PubChem CID 171546287) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate
PubChem CID171546287
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Namecyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate
SMILESC#Cc1cc(NC(=O)OC2CCCC2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C26H29N7O2/c1-3-18-16-23(30-26(34)35-21-6-4-5-7-21)29-24-22(18)17-27-25(31-24)28-19-8-10-20(11-9-19)33-14-12-32(2)13-15-33/h1,8-11,16-17,21H,4-7,12-15H2,2H3,(H2,27,28,29,30,31,34)
InChIKeyXDYPVAXQSZQGPI-UHFFFAOYSA-N
XLogP3.99
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
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

1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea
CID 171546462
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
1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea
CID 171546241
1-cyclopentyl-3-[2-[4-[2-(dimethylamino)ethoxy]anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546652
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
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-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546411
1-cyclopentyl-3-[5-ethynyl-2-[(2-methyl-1,3-dihydroisoindol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546553
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
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
[5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10293038

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate?
The IUPAC name of cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate (CID 171546287) is cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate?
The canonical SMILES for cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate is C#Cc1cc(NC(=O)OC2CCCC2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12.
What is the InChIKey of cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate?
The InChIKey is XDYPVAXQSZQGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-3-18-16-23(30-26(34)35-21-6-4-5-7-21)29-24-22(18)17-27-25(31-24)28-19-8-10-20(11-9-19)33-14-12-32(2)13-15-33/h1,8-11,16-17,21H,4-7,12-15H2,2H3,(H2,27,28,29,30,31,34).
What are the key properties of cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate?
cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate has a molecular weight of 471.57 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 171546287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).