(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C25H24FN5O4 — CID 11698612

IUPAC(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)nc(N)n2)ccc1F
InChIInChI=1S/C25H24FN5O4/c1-12-9-14(3-7-18(12)26)11-28-22(32)20-10-21(31-25(27)30-20)23(33)29-19-8-6-15-13(2)16(24(34)35)4-5-17(15)19/h3-5,7,9-10,19H,6,8,11H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)(H2,27,30,31)/t19-/m0/s1
InChIKeyJTCBUKPYKWTKSJ-IBGZPJMESA-N
MW477.50 g/mol
LogP2.86
Rot. Bonds6

About (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 11698612) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID11698612
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)nc(N)n2)ccc1F
InChIInChI=1S/C25H24FN5O4/c1-12-9-14(3-7-18(12)26)11-28-22(32)20-10-21(31-25(27)30-20)23(33)29-19-8-6-15-13(2)16(24(34)35)4-5-17(15)19/h3-5,7,9-10,19H,6,8,11H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)(H2,27,30,31)/t19-/m0/s1
InChIKeyJTCBUKPYKWTKSJ-IBGZPJMESA-N
XLogP2.86
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
US8822534, Example 5-12
CID 59607908
(3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90094034
Ethyl [4-({[6-(4-fluoro-3-methylbenzylcarbamoyl)pyrimidine-4-carbonyl]amino}methyl)phenyl]acetate
CID 10073128
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11511291
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11532443
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11547715
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11583484

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 11698612) is (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)nc(N)n2)ccc1F.
What is the InChIKey of (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is JTCBUKPYKWTKSJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-12-9-14(3-7-18(12)26)11-28-22(32)20-10-21(31-25(27)30-20)23(33)29-19-8-6-15-13(2)16(24(34)35)4-5-17(15)19/h3-5,7,9-10,19H,6,8,11H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)(H2,27,30,31)/t19-/m0/s1.
What are the key properties of (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 477.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 11698612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).