2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine

C25H32F3N5O — CID 161079174

IUPAC2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
SMILESC=C1Cc2c(N)nc(OCCCC)nc2N(Cc2cc(CN3CCCC3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H32F3N5O/c1-3-4-9-34-24-30-22(29)21-10-17(2)14-33(23(21)31-24)16-19-11-18(15-32-7-5-6-8-32)12-20(13-19)25(26,27)28/h11-13H,2-10,14-16H2,1H3,(H2,29,30,31)
InChIKeyUERHPZZSESCYFN-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.97
Rot. Bonds8

About 2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine

2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine (PubChem CID 161079174) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
PubChem CID161079174
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC Name2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
SMILESC=C1Cc2c(N)nc(OCCCC)nc2N(Cc2cc(CN3CCCC3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H32F3N5O/c1-3-4-9-34-24-30-22(29)21-10-17(2)14-33(23(21)31-24)16-19-11-18(15-32-7-5-6-8-32)12-20(13-19)25(26,27)28/h11-13H,2-10,14-16H2,1H3,(H2,29,30,31)
InChIKeyUERHPZZSESCYFN-UHFFFAOYSA-N
XLogP4.97
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Vesatolimod
CID 46241268
4-Amino-2-pentoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241451
4-Amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241779
6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117083094
4-Amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-5,7-dihydropteridin-6-one
CID 46240526
4-Amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-5,7-dihydropteridin-6-one
CID 46240527
4-Amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359835
4-Amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-6-one
CID 59359938
4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one
CID 90776687
4-Amino-3-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-5,7-dihydropteridin-3-ium-6-one
CID 91404966
N-benzyl-2-fluoro-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine
CID 118239672
5-Methyl-6-[4-[2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
CID 123542751

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine (CID 161079174) is 2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine is C=C1Cc2c(N)nc(OCCCC)nc2N(Cc2cc(CN3CCCC3)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is UERHPZZSESCYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-3-4-9-34-24-30-22(29)21-10-17(2)14-33(23(21)31-24)16-19-11-18(15-32-7-5-6-8-32)12-20(13-19)25(26,27)28/h11-13H,2-10,14-16H2,1H3,(H2,29,30,31).
What are the key properties of 2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?
2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 475.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 161079174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).