(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide

C24H25FN6O3 — CID 70804057

IUPAC(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide
SMILESCCOc1nc(N)nc(N[C@@H](COCc2ccccc2)C(=O)Nc2cccc(CF)c2)c1C#N
InChIInChI=1S/C24H25FN6O3/c1-2-34-23-19(13-26)21(30-24(27)31-23)29-20(15-33-14-16-7-4-3-5-8-16)22(32)28-18-10-6-9-17(11-18)12-25/h3-11,20H,2,12,14-15H2,1H3,(H,28,32)(H3,27,29,30,31)/t20-/m0/s1
InChIKeyIBMOHJHEEZBLMP-FQEVSTJZSA-N
MW464.50 g/mol
LogP3.43
Rot. Bonds11

About (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide

(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide (PubChem CID 70804057) has the molecular formula C24H25FN6O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide
PubChem CID70804057
Molecular FormulaC24H25FN6O3
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC Name(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide
SMILESCCOc1nc(N)nc(N[C@@H](COCc2ccccc2)C(=O)Nc2cccc(CF)c2)c1C#N
InChIInChI=1S/C24H25FN6O3/c1-2-34-23-19(13-26)21(30-24(27)31-23)29-20(15-33-14-16-7-4-3-5-8-16)22(32)28-18-10-6-9-17(11-18)12-25/h3-11,20H,2,12,14-15H2,1H3,(H,28,32)(H3,27,29,30,31)/t20-/m0/s1
InChIKeyIBMOHJHEEZBLMP-FQEVSTJZSA-N
XLogP3.43
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide
CID 70804012
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-methoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964619
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964624
[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate
CID 68650096
(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 58119148
(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide
CID 66859667
(2S)-2-[(2-amino-5-cyano-6-methoxypyrimidin-4-yl)amino]-3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964639
2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane
CID 158921078
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964642
(2-amino-5-cyano-6-ethoxypyrimidin-4-yl) (4S)-4-amino-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoate
CID 68650169
N-(4-amino-5-cyano-6-ethoxy-2-pyridinyl)-2-phenylacetamide
CID 11558435
4-amino-5-cyano-6-ethoxy-N-phenylpyridine-2-carboxamide
CID 70924732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide (CID 70804057) is (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide is CCOc1nc(N)nc(N[C@@H](COCc2ccccc2)C(=O)Nc2cccc(CF)c2)c1C#N.
What is the InChIKey of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide?
The InChIKey is IBMOHJHEEZBLMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25FN6O3/c1-2-34-23-19(13-26)21(30-24(27)31-23)29-20(15-33-14-16-7-4-3-5-8-16)22(32)28-18-10-6-9-17(11-18)12-25/h3-11,20H,2,12,14-15H2,1H3,(H,28,32)(H3,27,29,30,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide?
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide has a molecular weight of 464.50 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide is sourced from PubChem (CID 70804057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).