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

C29H28FN9O3 — CID 166544152

IUPAC1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n2)C[C@H]1COC
InChIInChI=1S/C29H28FN9O3/c1-4-27(40)38-10-9-37(14-19(38)15-41-3)25-6-5-22-28(36-25)29(33-16-31-22)35-23-11-18(2)24(13-21(23)30)42-20-7-8-39-26(12-20)32-17-34-39/h4-8,11-13,16-17,19H,1,9-10,14-15H2,2-3H3,(H,31,33,35)/t19-/m0/s1
InChIKeyWBEAQHVLMQCWNG-IBGZPJMESA-N
MW569.60 g/mol
LogP3.90
Rot. Bonds8

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

1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 166544152) has the molecular formula C29H28FN9O3 and a molecular weight of 569.60 g/mol. Its IUPAC name is 1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID166544152
Molecular FormulaC29H28FN9O3
Molecular Weight569.60 g/mol
Exact Mass569.23
IUPAC Name1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n2)C[C@H]1COC
InChIInChI=1S/C29H28FN9O3/c1-4-27(40)38-10-9-37(14-19(38)15-41-3)25-6-5-22-28(36-25)29(33-16-31-22)35-23-11-18(2)24(13-21(23)30)42-20-7-8-39-26(12-20)32-17-34-39/h4-8,11-13,16-17,19H,1,9-10,14-15H2,2-3H3,(H,31,33,35)/t19-/m0/s1
InChIKeyWBEAQHVLMQCWNG-IBGZPJMESA-N
XLogP3.90
TPSA122.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one (CID 166544152) is 1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n2)C[C@H]1COC.
What is the InChIKey of 1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WBEAQHVLMQCWNG-IBGZPJMESA-N. The full InChI is InChI=1S/C29H28FN9O3/c1-4-27(40)38-10-9-37(14-19(38)15-41-3)25-6-5-22-28(36-25)29(33-16-31-22)35-23-11-18(2)24(13-21(23)30)42-20-7-8-39-26(12-20)32-17-34-39/h4-8,11-13,16-17,19H,1,9-10,14-15H2,2-3H3,(H,31,33,35)/t19-/m0/s1.
What are the key properties of 1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 569.60 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166544152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).