[(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone

C23H27F3N6O3 — CID 56654312

IUPAC[(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESNc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C23H27F3N6O3/c24-23(25,26)18-9-15(10-28-20(18)27)31-6-2-19-17(12-31)21(30-13-29-19)35-16-1-5-32(11-16)22(33)14-3-7-34-8-4-14/h9-10,13-14,16H,1-8,11-12H2,(H2,27,28)/t16-/m0/s1
InChIKeyKEABSBQVUISTQF-INIZCTEOSA-N
MW492.50 g/mol
LogP2.44
Rot. Bonds4

About [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 56654312) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID56654312
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name[(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESNc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C23H27F3N6O3/c24-23(25,26)18-9-15(10-28-20(18)27)31-6-2-19-17(12-31)21(30-13-29-19)35-16-1-5-32(11-16)22(33)14-3-7-34-8-4-14/h9-10,13-14,16H,1-8,11-12H2,(H2,27,28)/t16-/m0/s1
InChIKeyKEABSBQVUISTQF-INIZCTEOSA-N
XLogP2.44
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 56654312) is [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone is Nc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is KEABSBQVUISTQF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c24-23(25,26)18-9-15(10-28-20(18)27)31-6-2-19-17(12-31)21(30-13-29-19)35-16-1-5-32(11-16)22(33)14-3-7-34-8-4-14/h9-10,13-14,16H,1-8,11-12H2,(H2,27,28)/t16-/m0/s1.
What are the key properties of [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 492.50 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 56654312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).