(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide

C22H29F3N8OS — CID 90773136

IUPAC(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide
SMILESCCN(CC)CCNc1cc(N(c2nc(N)nc(SC)c2C#N)[C@@H](C)C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H29F3N8OS/c1-5-32(6-2)8-7-29-15-9-14(22(23,24)25)10-16(11-15)33(13(3)18(27)34)19-17(12-26)20(35-4)31-21(28)30-19/h9-11,13,29H,5-8H2,1-4H3,(H2,27,34)(H2,28,30,31)/t13-/m0/s1
InChIKeyBZTCQIJTZXALHV-ZDUSSCGKSA-N
MW510.59 g/mol
LogP3.44
Rot. Bonds11

About (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide

(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide (PubChem CID 90773136) has the molecular formula C22H29F3N8OS and a molecular weight of 510.59 g/mol. Its IUPAC name is (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide
PubChem CID90773136
Molecular FormulaC22H29F3N8OS
Molecular Weight510.59 g/mol
Exact Mass510.21
IUPAC Name(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide
SMILESCCN(CC)CCNc1cc(N(c2nc(N)nc(SC)c2C#N)[C@@H](C)C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H29F3N8OS/c1-5-32(6-2)8-7-29-15-9-14(22(23,24)25)10-16(11-15)33(13(3)18(27)34)19-17(12-26)20(35-4)31-21(28)30-19/h9-11,13,29H,5-8H2,1-4H3,(H2,27,34)(H2,28,30,31)/t13-/m0/s1
InChIKeyBZTCQIJTZXALHV-ZDUSSCGKSA-N
XLogP3.44
TPSA137.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide (CID 90773136) is (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide is CCN(CC)CCNc1cc(N(c2nc(N)nc(SC)c2C#N)[C@@H](C)C(N)=O)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide?
The InChIKey is BZTCQIJTZXALHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H29F3N8OS/c1-5-32(6-2)8-7-29-15-9-14(22(23,24)25)10-16(11-15)33(13(3)18(27)34)19-17(12-26)20(35-4)31-21(28)30-19/h9-11,13,29H,5-8H2,1-4H3,(H2,27,34)(H2,28,30,31)/t13-/m0/s1.
What are the key properties of (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide?
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide has a molecular weight of 510.59 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 90773136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).