(1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol

C22H25F2N7O — CID 139529175

IUPAC(1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESC[C@@H](O)c1cc2cnc(Nc3ccc4c(n3)CCNC4)nc2c(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C22H25F2N7O/c1-13(32)17-10-15-12-26-21(29-18-3-2-14-11-25-7-4-16(14)27-18)30-19(15)20(28-17)31-8-5-22(23,24)6-9-31/h2-3,10,12-13,25,32H,4-9,11H2,1H3,(H,26,27,29,30)/t13-/m1/s1
InChIKeyXWFDKBJGRMTHLH-CYBMUJFWSA-N
MW441.49 g/mol
LogP3.10
Rot. Bonds4

About (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol

(1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 139529175) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
PubChem CID139529175
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name(1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESC[C@@H](O)c1cc2cnc(Nc3ccc4c(n3)CCNC4)nc2c(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C22H25F2N7O/c1-13(32)17-10-15-12-26-21(29-18-3-2-14-11-25-7-4-16(14)27-18)30-19(15)20(28-17)31-8-5-22(23,24)6-9-31/h2-3,10,12-13,25,32H,4-9,11H2,1H3,(H,26,27,29,30)/t13-/m1/s1
InChIKeyXWFDKBJGRMTHLH-CYBMUJFWSA-N
XLogP3.10
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The IUPAC name of (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 139529175) is (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol is C[C@@H](O)c1cc2cnc(Nc3ccc4c(n3)CCNC4)nc2c(N2CCC(F)(F)CC2)n1.
What is the InChIKey of (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The InChIKey is XWFDKBJGRMTHLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25F2N7O/c1-13(32)17-10-15-12-26-21(29-18-3-2-14-11-25-7-4-16(14)27-18)30-19(15)20(28-17)31-8-5-22(23,24)6-9-31/h2-3,10,12-13,25,32H,4-9,11H2,1H3,(H,26,27,29,30)/t13-/m1/s1.
What are the key properties of (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
(1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 441.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 139529175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).