methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C28H30FN5O5 — CID 58686158

IUPACmethyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N[C@H](C)CO)n1
InChIInChI=1S/C28H30FN5O5/c1-15-10-17(4-8-21(15)29)13-30-25(36)23-12-24(34-28(33-23)31-16(2)14-35)26(37)32-22-9-6-18-11-19(27(38)39-3)5-7-20(18)22/h4-5,7-8,10-12,16,22,35H,6,9,13-14H2,1-3H3,(H,30,36)(H,32,37)(H,31,33,34)/t16-,22+/m1/s1
InChIKeyQDDAEMRHXVUZHV-ZHRRBRCNSA-N
MW535.58 g/mol
LogP2.85
Rot. Bonds9

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

methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58686158) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58686158
Molecular FormulaC28H30FN5O5
Molecular Weight535.58 g/mol
Exact Mass535.22
IUPAC Namemethyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N[C@H](C)CO)n1
InChIInChI=1S/C28H30FN5O5/c1-15-10-17(4-8-21(15)29)13-30-25(36)23-12-24(34-28(33-23)31-16(2)14-35)26(37)32-22-9-6-18-11-19(27(38)39-3)5-7-20(18)22/h4-5,7-8,10-12,16,22,35H,6,9,13-14H2,1-3H3,(H,30,36)(H,32,37)(H,31,33,34)/t16-,22+/m1/s1
InChIKeyQDDAEMRHXVUZHV-ZHRRBRCNSA-N
XLogP2.85
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

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
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
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11592134
(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
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
(1S)-1-[[5-[(3-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001337

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 58686158) is methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N[C@H](C)CO)n1.
What is the InChIKey of methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is QDDAEMRHXVUZHV-ZHRRBRCNSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-15-10-17(4-8-21(15)29)13-30-25(36)23-12-24(34-28(33-23)31-16(2)14-35)26(37)32-22-9-6-18-11-19(27(38)39-3)5-7-20(18)22/h4-5,7-8,10-12,16,22,35H,6,9,13-14H2,1-3H3,(H,30,36)(H,32,37)(H,31,33,34)/t16-,22+/m1/s1.
What are the key properties of methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 535.58 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58686158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).