(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol

C22H16ClF2N9O2 — CID 167318806

About (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol

(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol (PubChem CID 167318806) has the molecular formula C22H16ClF2N9O2 and a molecular weight of 511.88 g/mol. Its IUPAC name is (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol
• PubChem CID: 167318806
• Molecular Formula: C22H16ClF2N9O2
• Molecular Weight: 511.88 g/mol
• Exact Mass: 511.11
• IUPAC Name: (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol
• SMILES: O[C@@H]1CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)CC1(F)F
• InChI: InChI=1S/C22H16ClF2N9O2/c23-14-5-12(1-2-16(14)36-13-3-4-34-18(6-13)28-11-30-34)31-20-19-15(27-10-29-20)7-26-21(32-19)33-8-17(35)22(24,25)9-33/h1-7,10-11,17,35H,8-9H2,(H,27,29,31)/t17-/m1/s1
• InChIKey: CUMHRQDHZZFKHJ-QGZVFWFLSA-N
• XLogP: 3.47
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.88
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol?

The IUPAC name of (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol (CID 167318806) is (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol is O[C@@H]1CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)CC1(F)F.

What is the InChIKey of (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol?

The InChIKey is CUMHRQDHZZFKHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H16ClF2N9O2/c23-14-5-12(1-2-16(14)36-13-3-4-34-18(6-13)28-11-30-34)31-20-19-15(27-10-29-20)7-26-21(32-19)33-8-17(35)22(24,25)9-33/h1-7,10-11,17,35H,8-9H2,(H,27,29,31)/t17-/m1/s1.

What are the key properties of (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol?

(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol has a molecular weight of 511.88 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol is sourced from PubChem (CID 167318806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).