(3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol

C24H22FN9O2 — CID 167318890

IUPAC(3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol
SMILESCc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CC[C@](C)(O)C4)nc23)c1F
InChIInChI=1S/C24H22FN9O2/c1-14-18(36-15-5-7-34-19(9-15)28-13-30-34)4-3-16(20(14)25)31-22-21-17(27-12-29-22)10-26-23(32-21)33-8-6-24(2,35)11-33/h3-5,7,9-10,12-13,35H,6,8,11H2,1-2H3,(H,27,29,31)/t24-/m0/s1
InChIKeyWUVPOMPELQTWPO-DEOSSOPVSA-N
MW487.50 g/mol
LogP3.41
Rot. Bonds5

About (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol

(3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol (PubChem CID 167318890) has the molecular formula C24H22FN9O2 and a molecular weight of 487.50 g/mol. Its IUPAC name is (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol
PubChem CID167318890
Molecular FormulaC24H22FN9O2
Molecular Weight487.50 g/mol
Exact Mass487.19
IUPAC Name(3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol
SMILESCc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CC[C@](C)(O)C4)nc23)c1F
InChIInChI=1S/C24H22FN9O2/c1-14-18(36-15-5-7-34-19(9-15)28-13-30-34)4-3-16(20(14)25)31-22-21-17(27-12-29-22)10-26-23(32-21)33-8-6-24(2,35)11-33/h3-5,7,9-10,12-13,35H,6,8,11H2,1-2H3,(H,27,29,31)/t24-/m0/s1
InChIKeyWUVPOMPELQTWPO-DEOSSOPVSA-N
XLogP3.41
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol (CID 167318890) is (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CC[C@](C)(O)C4)nc23)c1F.
What is the InChIKey of (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is WUVPOMPELQTWPO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22FN9O2/c1-14-18(36-15-5-7-34-19(9-15)28-13-30-34)4-3-16(20(14)25)31-22-21-17(27-12-29-22)10-26-23(32-21)33-8-6-24(2,35)11-33/h3-5,7,9-10,12-13,35H,6,8,11H2,1-2H3,(H,27,29,31)/t24-/m0/s1.
What are the key properties of (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol?
(3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 487.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 167318890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).