(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]pyrrolidin-3-ol

C23H20FN9O2 — CID 167318795

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]pyrrolidin-3-ol
SMILESCc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CC[C@H](O)C4)nc23)c1F
InChIInChI=1S/C23H20FN9O2/c1-13-18(35-15-5-7-33-19(8-15)27-12-29-33)3-2-16(20(13)24)30-22-21-17(26-11-28-22)9-25-23(31-21)32-6-4-14(34)10-32/h2-3,5,7-9,11-12,14,34H,4,6,10H2,1H3,(H,26,28,30)/t14-/m0/s1
InChIKeyHCGWVRQCSQNXNQ-AWEZNQCLSA-N
MW473.47 g/mol
LogP3.02
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]pyrrolidin-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]pyrrolidin-3-ol (PubChem CID 167318795) has the molecular formula C23H20FN9O2 and a molecular weight of 473.47 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]pyrrolidin-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]pyrrolidin-3-ol
PubChem CID167318795
Molecular FormulaC23H20FN9O2
Molecular Weight473.47 g/mol
Exact Mass473.17
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]pyrrolidin-3-ol
SMILESCc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CC[C@H](O)C4)nc23)c1F
InChIInChI=1S/C23H20FN9O2/c1-13-18(35-15-5-7-33-19(8-15)27-12-29-33)3-2-16(20(13)24)30-22-21-17(26-11-28-22)9-25-23(31-21)32-6-4-14(34)10-32/h2-3,5,7-9,11-12,14,34H,4,6,10H2,1H3,(H,26,28,30)/t14-/m0/s1
InChIKeyHCGWVRQCSQNXNQ-AWEZNQCLSA-N
XLogP3.02
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 53.02
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]pyrrolidin-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]pyrrolidin-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]pyrrolidin-3-ol (CID 167318795) 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]pyrrolidin-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]pyrrolidin-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]pyrrolidin-3-ol is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CC[C@H](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]pyrrolidin-3-ol?
The InChIKey is HCGWVRQCSQNXNQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20FN9O2/c1-13-18(35-15-5-7-33-19(8-15)27-12-29-33)3-2-16(20(13)24)30-22-21-17(26-11-28-22)9-25-23(31-21)32-6-4-14(34)10-32/h2-3,5,7-9,11-12,14,34H,4,6,10H2,1H3,(H,26,28,30)/t14-/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]pyrrolidin-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]pyrrolidin-3-ol has a molecular weight of 473.47 g/mol, XLogP of 3.02, 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]pyrrolidin-3-ol is sourced from PubChem (CID 167318795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).