[(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium

C21H21F3N5+ — CID 91935940

IUPAC[(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
SMILES[NH3+][C@H]1CN(c2ccc3ncnc(C4CC4)c3n2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H20F3N5/c22-14-8-16(24)15(23)7-13(14)12-5-6-29(9-17(12)25)19-4-3-18-21(28-19)20(11-1-2-11)27-10-26-18/h3-4,7-8,10-12,17H,1-2,5-6,9,25H2/p+1/t12-,17+/m1/s1
InChIKeyZLADIHAEMRLCDC-PXAZEXFGSA-O
MW400.43 g/mol
LogP2.92
Rot. Bonds3

About [(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium

[(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium (PubChem CID 91935940) has the molecular formula C21H21F3N5+ and a molecular weight of 400.43 g/mol. Its IUPAC name is [(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium.

Molecular Properties

Compound Name[(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
PubChem CID91935940
Molecular FormulaC21H21F3N5+
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name[(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
SMILES[NH3+][C@H]1CN(c2ccc3ncnc(C4CC4)c3n2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H20F3N5/c22-14-8-16(24)15(23)7-13(14)12-5-6-29(9-17(12)25)19-4-3-18-21(28-19)20(11-1-2-11)27-10-26-18/h3-4,7-8,10-12,17H,1-2,5-6,9,25H2/p+1/t12-,17+/m1/s1
InChIKeyZLADIHAEMRLCDC-PXAZEXFGSA-O
XLogP2.92
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The IUPAC name of [(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium (CID 91935940) is [(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium.
What is the SMILES notation for [(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The canonical SMILES for [(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium is [NH3+][C@H]1CN(c2ccc3ncnc(C4CC4)c3n2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of [(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The InChIKey is ZLADIHAEMRLCDC-PXAZEXFGSA-O. The full InChI is InChI=1S/C21H20F3N5/c22-14-8-16(24)15(23)7-13(14)12-5-6-29(9-17(12)25)19-4-3-18-21(28-19)20(11-1-2-11)27-10-26-18/h3-4,7-8,10-12,17H,1-2,5-6,9,25H2/p+1/t12-,17+/m1/s1.
What are the key properties of [(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
[(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium has a molecular weight of 400.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(4-cyclopropylpyrido[3,2-d]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium is sourced from PubChem (CID 91935940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).