1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

C28H28N10O2 — CID 166029168

IUPAC1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)C[C@@H]1C
InChIInChI=1S/C28H28N10O2/c1-5-25(39)38-18(3)13-36(14-19(38)4)28-29-12-22-26(35-28)27(32-15-30-22)34-20-6-7-23(17(2)10-20)40-21-8-9-37-24(11-21)31-16-33-37/h5-12,15-16,18-19H,1,13-14H2,2-4H3,(H,30,32,34)/t18-,19+
InChIKeyALQQBIATLRIESG-KDURUIRLSA-N
MW536.60 g/mol
LogP3.92
Rot. Bonds6

About 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166029168) has the molecular formula C28H28N10O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166029168
Molecular FormulaC28H28N10O2
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC Name1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)C[C@@H]1C
InChIInChI=1S/C28H28N10O2/c1-5-25(39)38-18(3)13-36(14-19(38)4)28-29-12-22-26(35-28)27(32-15-30-22)34-20-6-7-23(17(2)10-20)40-21-8-9-37-24(11-21)31-16-33-37/h5-12,15-16,18-19H,1,13-14H2,2-4H3,(H,30,32,34)/t18-,19+
InChIKeyALQQBIATLRIESG-KDURUIRLSA-N
XLogP3.92
TPSA126.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

tert-butyl N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
CID 166806984
N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 166927873
6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318589
2-[(2R)-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-2-yl]propan-2-ol
CID 167318642
6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 175939139
tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166807004
1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166029198
1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166544130
1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 169133312
1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 166028981
6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318637
1-[1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]but-3-en-2-one
CID 158178792

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 166029168) is 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)C[C@@H]1C.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ALQQBIATLRIESG-KDURUIRLSA-N. The full InChI is InChI=1S/C28H28N10O2/c1-5-25(39)38-18(3)13-36(14-19(38)4)28-29-12-22-26(35-28)27(32-15-30-22)34-20-6-7-23(17(2)10-20)40-21-8-9-37-24(11-21)31-16-33-37/h5-12,15-16,18-19H,1,13-14H2,2-4H3,(H,30,32,34)/t18-,19+.
What are the key properties of 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 536.60 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166029168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).