3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol

C22H23F2N5O — CID 72680421

IUPAC3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESOC1CCC(Nc2ncnc3ccc(N4CCCC4c4cc(F)ccc4F)nc23)C1
InChIInChI=1S/C22H23F2N5O/c23-13-3-6-17(24)16(10-13)19-2-1-9-29(19)20-8-7-18-21(28-20)22(26-12-25-18)27-14-4-5-15(30)11-14/h3,6-8,10,12,14-15,19,30H,1-2,4-5,9,11H2,(H,25,26,27)
InChIKeySHGCBWBFGSOSGR-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.97
Rot. Bonds4

About 3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol

3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 72680421) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
PubChem CID72680421
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESOC1CCC(Nc2ncnc3ccc(N4CCCC4c4cc(F)ccc4F)nc23)C1
InChIInChI=1S/C22H23F2N5O/c23-13-3-6-17(24)16(10-13)19-2-1-9-29(19)20-8-7-18-21(28-20)22(26-12-25-18)27-14-4-5-15(30)11-14/h3,6-8,10,12,14-15,19,30H,1-2,4-5,9,11H2,(H,25,26,27)
InChIKeySHGCBWBFGSOSGR-UHFFFAOYSA-N
XLogP3.97
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of 3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 72680421) is 3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for 3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for 3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol is OC1CCC(Nc2ncnc3ccc(N4CCCC4c4cc(F)ccc4F)nc23)C1.
What is the InChIKey of 3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is SHGCBWBFGSOSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O/c23-13-3-6-17(24)16(10-13)19-2-1-9-29(19)20-8-7-18-21(28-20)22(26-12-25-18)27-14-4-5-15(30)11-14/h3,6-8,10,12,14-15,19,30H,1-2,4-5,9,11H2,(H,25,26,27).
What are the key properties of 3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 411.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 72680421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).