5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C24H31FN4O7 — CID 171700613

IUPAC5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)c1ncc(CNC2(c3ccccc3F)CCCC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H23FN4.C6H8O7/c1-23(2)17-20-11-14(12-21-17)13-22-18(9-5-6-10-18)15-7-3-4-8-16(15)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-8,11-12,22H,5-6,9-10,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBYLAGVQFCSUEFC-UHFFFAOYSA-N
MW506.53 g/mol
LogP1.99
Rot. Bonds10

About 5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171700613) has the molecular formula C24H31FN4O7 and a molecular weight of 506.53 g/mol. Its IUPAC name is 5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171700613
Molecular FormulaC24H31FN4O7
Molecular Weight506.53 g/mol
Exact Mass506.22
IUPAC Name5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)c1ncc(CNC2(c3ccccc3F)CCCC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H23FN4.C6H8O7/c1-23(2)17-20-11-14(12-21-17)13-22-18(9-5-6-10-18)15-7-3-4-8-16(15)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-8,11-12,22H,5-6,9-10,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBYLAGVQFCSUEFC-UHFFFAOYSA-N
XLogP1.99
TPSA173.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671422
8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671388
5-[[1-(2-fluorophenyl)cyclopentyl]amino]-5-oxopentanoic acid
CID 110442663
2-[4-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 46965958
N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671352
N-[(3-benzylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671356
4-[[1-(2-fluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
CID 110465781
2-(dimethylamino)-N-[1-(3-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide
CID 46963770
N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671443
2-[4-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 16673462
1-(2-fluorophenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine;trihydrochloride
CID 140734434
1-tert-butyl-3-[1-(2-fluorophenyl)cyclopentyl]urea
CID 110469941

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171700613) is 5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)c1ncc(CNC2(c3ccccc3F)CCCC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BYLAGVQFCSUEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4.C6H8O7/c1-23(2)17-20-11-14(12-21-17)13-22-18(9-5-6-10-18)15-7-3-4-8-16(15)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-8,11-12,22H,5-6,9-10,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 506.53 g/mol, XLogP of 1.99, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171700613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).