3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one

C21H23F2N7O — CID 170795316

IUPAC3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one
SMILESCN1CCC2=NC(=O)C(Nc3ncc4ccnc(N5CCC(F)(F)CC5)c4n3)=CC2C1
InChIInChI=1S/C21H23F2N7O/c1-29-7-3-15-14(12-29)10-16(19(31)26-15)27-20-25-11-13-2-6-24-18(17(13)28-20)30-8-4-21(22,23)5-9-30/h2,6,10-11,14H,3-5,7-9,12H2,1H3,(H,25,27,28)
InChIKeyWVNDTGFVPPOQFX-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.49
Rot. Bonds3

About 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one

3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one (PubChem CID 170795316) has the molecular formula C21H23F2N7O and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one
PubChem CID170795316
Molecular FormulaC21H23F2N7O
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one
SMILESCN1CCC2=NC(=O)C(Nc3ncc4ccnc(N5CCC(F)(F)CC5)c4n3)=CC2C1
InChIInChI=1S/C21H23F2N7O/c1-29-7-3-15-14(12-29)10-16(19(31)26-15)27-20-25-11-13-2-6-24-18(17(13)28-20)30-8-4-21(22,23)5-9-30/h2,6,10-11,14H,3-5,7-9,12H2,1H3,(H,25,27,28)
InChIKeyWVNDTGFVPPOQFX-UHFFFAOYSA-N
XLogP2.49
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
The IUPAC name of 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one (CID 170795316) is 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one is CN1CCC2=NC(=O)C(Nc3ncc4ccnc(N5CCC(F)(F)CC5)c4n3)=CC2C1.
What is the InChIKey of 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
The InChIKey is WVNDTGFVPPOQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O/c1-29-7-3-15-14(12-29)10-16(19(31)26-15)27-20-25-11-13-2-6-24-18(17(13)28-20)30-8-4-21(22,23)5-9-30/h2,6,10-11,14H,3-5,7-9,12H2,1H3,(H,25,27,28).
What are the key properties of 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one?
3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one has a molecular weight of 427.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(4,4-difluoropiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-6-methyl-4a,5,7,8-tetrahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 170795316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).