(3R)-4,4-difluoro-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

C23H18F3N9O2 — CID 167318724

IUPAC(3R)-4,4-difluoro-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(N4C[C@@H](O)C(F)(F)C4)nc23)c1F
InChIInChI=1S/C23H18F3N9O2/c1-12-16(37-13-4-5-35-18(6-13)29-11-31-35)3-2-14(19(12)24)32-21-20-15(28-10-30-21)7-27-22(33-20)34-8-17(36)23(25,26)9-34/h2-7,10-11,17,36H,8-9H2,1H3,(H,28,30,32)/t17-/m1/s1
InChIKeyFLWRWQLFQOGBQH-QGZVFWFLSA-N
MW509.45 g/mol
LogP3.26
Rot. Bonds5

About (3R)-4,4-difluoro-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

(3R)-4,4-difluoro-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 167318724) has the molecular formula C23H18F3N9O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is (3R)-4,4-difluoro-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(3R)-4,4-difluoro-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 CID167318724
Molecular FormulaC23H18F3N9O2
Molecular Weight509.45 g/mol
Exact Mass509.15
IUPAC Name(3R)-4,4-difluoro-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(N4C[C@@H](O)C(F)(F)C4)nc23)c1F
InChIInChI=1S/C23H18F3N9O2/c1-12-16(37-13-4-5-35-18(6-13)29-11-31-35)3-2-14(19(12)24)32-21-20-15(28-10-30-21)7-27-22(33-20)34-8-17(36)23(25,26)9-34/h2-7,10-11,17,36H,8-9H2,1H3,(H,28,30,32)/t17-/m1/s1
InChIKeyFLWRWQLFQOGBQH-QGZVFWFLSA-N
XLogP3.26
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R)-4,4-difluoro-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 (3R)-4,4-difluoro-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 (3R)-4,4-difluoro-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 167318724) is (3R)-4,4-difluoro-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 (3R)-4,4-difluoro-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 (3R)-4,4-difluoro-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(N4C[C@@H](O)C(F)(F)C4)nc23)c1F.
What is the InChIKey of (3R)-4,4-difluoro-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 FLWRWQLFQOGBQH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H18F3N9O2/c1-12-16(37-13-4-5-35-18(6-13)29-11-31-35)3-2-14(19(12)24)32-21-20-15(28-10-30-21)7-27-22(33-20)34-8-17(36)23(25,26)9-34/h2-7,10-11,17,36H,8-9H2,1H3,(H,28,30,32)/t17-/m1/s1.
What are the key properties of (3R)-4,4-difluoro-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?
(3R)-4,4-difluoro-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 509.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-difluoro-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 167318724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).