6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide

C24H23F3N6O2 — CID 118310905

IUPAC6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)n1)C(N)=O
InChIInChI=1S/C24H23F3N6O2/c1-13(21(28)34)30-20-11-19(22(29)35)31-23(32-20)33-10-9-18-15(12-33)3-2-4-17(18)14-5-7-16(8-6-14)24(25,26)27/h2-8,11,13H,9-10,12H2,1H3,(H2,28,34)(H2,29,35)(H,30,31,32)/t13-/m0/s1
InChIKeyRTJIPUIEDQRKRX-ZDUSSCGKSA-N
MW484.48 g/mol
LogP3.11
Rot. Bonds6

About 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide (PubChem CID 118310905) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide
PubChem CID118310905
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)n1)C(N)=O
InChIInChI=1S/C24H23F3N6O2/c1-13(21(28)34)30-20-11-19(22(29)35)31-23(32-20)33-10-9-18-15(12-33)3-2-4-17(18)14-5-7-16(8-6-14)24(25,26)27/h2-8,11,13H,9-10,12H2,1H3,(H2,28,34)(H2,29,35)(H,30,31,32)/t13-/m0/s1
InChIKeyRTJIPUIEDQRKRX-ZDUSSCGKSA-N
XLogP3.11
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide (CID 118310905) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide is C[C@H](Nc1cc(C(N)=O)nc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)n1)C(N)=O.
What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide?
The InChIKey is RTJIPUIEDQRKRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-13(21(28)34)30-20-11-19(22(29)35)31-23(32-20)33-10-9-18-15(12-33)3-2-4-17(18)14-5-7-16(8-6-14)24(25,26)27/h2-8,11,13H,9-10,12H2,1H3,(H2,28,34)(H2,29,35)(H,30,31,32)/t13-/m0/s1.
What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide?
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118310905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).