4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide

C19H18F3N7O — CID 169243206

IUPAC4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESNC(=O)c1cc(-c2cccnc2C(F)(F)F)nc2c(N[C@H]3CCCNC3)ncnc12
InChIInChI=1S/C19H18F3N7O/c20-19(21,22)16-11(4-2-6-25-16)13-7-12(17(23)30)14-15(29-13)18(27-9-26-14)28-10-3-1-5-24-8-10/h2,4,6-7,9-10,24H,1,3,5,8H2,(H2,23,30)(H,26,27,28)/t10-/m0/s1
InChIKeyJFBARBOXRLZAIM-JTQLQIEISA-N
MW417.40 g/mol
LogP2.37
Rot. Bonds4

About 4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide

4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 169243206) has the molecular formula C19H18F3N7O and a molecular weight of 417.40 g/mol. Its IUPAC name is 4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID169243206
Molecular FormulaC19H18F3N7O
Molecular Weight417.40 g/mol
Exact Mass417.15
IUPAC Name4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESNC(=O)c1cc(-c2cccnc2C(F)(F)F)nc2c(N[C@H]3CCCNC3)ncnc12
InChIInChI=1S/C19H18F3N7O/c20-19(21,22)16-11(4-2-6-25-16)13-7-12(17(23)30)14-15(29-13)18(27-9-26-14)28-10-3-1-5-24-8-10/h2,4,6-7,9-10,24H,1,3,5,8H2,(H2,23,30)(H,26,27,28)/t10-/m0/s1
InChIKeyJFBARBOXRLZAIM-JTQLQIEISA-N
XLogP2.37
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 169243206) is 4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide is NC(=O)c1cc(-c2cccnc2C(F)(F)F)nc2c(N[C@H]3CCCNC3)ncnc12.
What is the InChIKey of 4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is JFBARBOXRLZAIM-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18F3N7O/c20-19(21,22)16-11(4-2-6-25-16)13-7-12(17(23)30)14-15(29-13)18(27-9-26-14)28-10-3-1-5-24-8-10/h2,4,6-7,9-10,24H,1,3,5,8H2,(H2,23,30)(H,26,27,28)/t10-/m0/s1.
What are the key properties of 4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide?
4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 417.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-piperidin-3-yl]amino]-6-[2-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 169243206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).