2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde

C25H29N7O2 — CID 171547389

IUPAC2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
SMILESC#Cc1cc(=O)n(CCNC)c2nc(Nc3ccc(N4CCN(C)CC4)c(CC=O)c3)ncc12
InChIInChI=1S/C25H29N7O2/c1-4-18-16-23(34)32(9-8-26-2)24-21(18)17-27-25(29-24)28-20-5-6-22(19(15-20)7-14-33)31-12-10-30(3)11-13-31/h1,5-6,14-17,26H,7-13H2,2-3H3,(H,27,28,29)
InChIKeyWCQRGAMSIOTKDJ-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.23
Rot. Bonds8

About 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde

2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde (PubChem CID 171547389) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
PubChem CID171547389
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
SMILESC#Cc1cc(=O)n(CCNC)c2nc(Nc3ccc(N4CCN(C)CC4)c(CC=O)c3)ncc12
InChIInChI=1S/C25H29N7O2/c1-4-18-16-23(34)32(9-8-26-2)24-21(18)17-27-25(29-24)28-20-5-6-22(19(15-20)7-14-33)31-12-10-30(3)11-13-31/h1,5-6,14-17,26H,7-13H2,2-3H3,(H,27,28,29)
InChIKeyWCQRGAMSIOTKDJ-UHFFFAOYSA-N
XLogP1.23
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde with MolForge

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Related Compounds

5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
3-(2-chlorophenyl)-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46239512
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171547179
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170965
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58458132
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755809
2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555967
2-ethyl-1-(4-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555932
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899241

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde?
The IUPAC name of 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde (CID 171547389) is 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde?
The canonical SMILES for 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde is C#Cc1cc(=O)n(CCNC)c2nc(Nc3ccc(N4CCN(C)CC4)c(CC=O)c3)ncc12.
What is the InChIKey of 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde?
The InChIKey is WCQRGAMSIOTKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-4-18-16-23(34)32(9-8-26-2)24-21(18)17-27-25(29-24)28-20-5-6-22(19(15-20)7-14-33)31-12-10-30(3)11-13-31/h1,5-6,14-17,26H,7-13H2,2-3H3,(H,27,28,29).
What are the key properties of 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde?
2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde has a molecular weight of 459.55 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde is sourced from PubChem (CID 171547389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).