1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one

C29H27FN8O2 — CID 166543788

IUPAC1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)CC1(C)C
InChIInChI=1S/C29H27FN8O2/c1-5-25(39)37-14-18(13-29(37,3)4)20-6-7-22-27(35-20)28(33-15-31-22)36-21-8-9-23(17(2)26(21)30)40-19-10-11-38-24(12-19)32-16-34-38/h5-12,15-16,18H,1,13-14H2,2-4H3,(H,31,33,36)/t18-/m1/s1
InChIKeyGJEVAZAPTOJXDT-GOSISDBHSA-N
MW538.59 g/mol
LogP5.33
Rot. Bonds6

About 1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one

1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166543788) has the molecular formula C29H27FN8O2 and a molecular weight of 538.59 g/mol. Its IUPAC name is 1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166543788
Molecular FormulaC29H27FN8O2
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)CC1(C)C
InChIInChI=1S/C29H27FN8O2/c1-5-25(39)37-14-18(13-29(37,3)4)20-6-7-22-27(35-20)28(33-15-31-22)36-21-8-9-23(17(2)26(21)30)40-19-10-11-38-24(12-19)32-16-34-38/h5-12,15-16,18H,1,13-14H2,2-4H3,(H,31,33,36)/t18-/m1/s1
InChIKeyGJEVAZAPTOJXDT-GOSISDBHSA-N
XLogP5.33
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one (CID 166543788) is 1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)CC1(C)C.
What is the InChIKey of 1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GJEVAZAPTOJXDT-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27FN8O2/c1-5-25(39)37-14-18(13-29(37,3)4)20-6-7-22-27(35-20)28(33-15-31-22)36-21-8-9-23(17(2)26(21)30)40-19-10-11-38-24(12-19)32-16-34-38/h5-12,15-16,18H,1,13-14H2,2-4H3,(H,31,33,36)/t18-/m1/s1.
What are the key properties of 1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 538.59 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166543788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).