N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide

C30H37F2N5O2 — CID 142595681

IUPACN-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NCCNc1nc(OC[C@H]2CCC[C@H](F)C2)nc(CNc2cccc3cccc(C)c23)c1CC
InChIInChI=1S/C30H37F2N5O2/c1-4-24-26(17-35-25-13-7-11-22-10-5-8-19(2)27(22)25)36-30(39-18-21-9-6-12-23(32)16-21)37-28(24)33-14-15-34-29(38)20(3)31/h5,7-8,10-11,13,21,23,35H,3-4,6,9,12,14-18H2,1-2H3,(H,34,38)(H,33,36,37)/t21-,23-/m0/s1
InChIKeyDTRKVRABQTZILS-GMAHTHKFSA-N
MW537.66 g/mol
LogP6.03
Rot. Bonds12

About N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide

N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide (PubChem CID 142595681) has the molecular formula C30H37F2N5O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide
PubChem CID142595681
Molecular FormulaC30H37F2N5O2
Molecular Weight537.66 g/mol
Exact Mass537.29
IUPAC NameN-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NCCNc1nc(OC[C@H]2CCC[C@H](F)C2)nc(CNc2cccc3cccc(C)c23)c1CC
InChIInChI=1S/C30H37F2N5O2/c1-4-24-26(17-35-25-13-7-11-22-10-5-8-19(2)27(22)25)36-30(39-18-21-9-6-12-23(32)16-21)37-28(24)33-14-15-34-29(38)20(3)31/h5,7-8,10-11,13,21,23,35H,3-4,6,9,12,14-18H2,1-2H3,(H,34,38)(H,33,36,37)/t21-,23-/m0/s1
InChIKeyDTRKVRABQTZILS-GMAHTHKFSA-N
XLogP6.03
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide with MolForge

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Related Compounds

US10202360, Example 331
CID 132033215
tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate
CID 25133611
1-Methyl-5-[6-(methylamino)-2-(naphthalen-1-ylmethylamino)pyrimidin-4-yl]pyridin-2-one
CID 172464050
N-(2,3-dimethylphenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 45958532
4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 46131775
2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 11554419
2-{4-[4-(7-Fluoro-naphthalen-1-yl)-piperazin-1-yl]-butoxy}-4,8-dimethyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 21073226
2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 21073232
6-fluoro-2-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 21073454
6-fluoro-2-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 21073455
6-Fluoro-4-methyl-2-[4-(4-naphthalen-1-yl-piperazin-1-yl)-butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 21073458
1-[2-[8-(2,6-Difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino]ethyl]-3-phenylurea
CID 59639557

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide (CID 142595681) is N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)NCCNc1nc(OC[C@H]2CCC[C@H](F)C2)nc(CNc2cccc3cccc(C)c23)c1CC.
What is the InChIKey of N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide?
The InChIKey is DTRKVRABQTZILS-GMAHTHKFSA-N. The full InChI is InChI=1S/C30H37F2N5O2/c1-4-24-26(17-35-25-13-7-11-22-10-5-8-19(2)27(22)25)36-30(39-18-21-9-6-12-23(32)16-21)37-28(24)33-14-15-34-29(38)20(3)31/h5,7-8,10-11,13,21,23,35H,3-4,6,9,12,14-18H2,1-2H3,(H,34,38)(H,33,36,37)/t21-,23-/m0/s1.
What are the key properties of N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide?
N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide has a molecular weight of 537.66 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-ethyl-2-[[(1S,3S)-3-fluorocyclohexyl]methoxy]-6-[[(8-methylnaphthalen-1-yl)amino]methyl]pyrimidin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 142595681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).