2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C19H22F3N5O2S — CID 118369598

IUPAC2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(SC(F)(F)F)cc1)CC2
InChIInChI=1S/C19H22F3N5O2S/c1-12(11-28)25-17-23-9-14-6-7-27(10-16(14)26-17)18(29)24-8-13-2-4-15(5-3-13)30-19(20,21)22/h2-5,9,12,28H,6-8,10-11H2,1H3,(H,24,29)(H,23,25,26)/t12-/m0/s1
InChIKeyMNOGPLAVFKSCGN-LBPRGKRZSA-N
MW441.48 g/mol
LogP3.15
Rot. Bonds6

About 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369598) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369598
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(SC(F)(F)F)cc1)CC2
InChIInChI=1S/C19H22F3N5O2S/c1-12(11-28)25-17-23-9-14-6-7-27(10-16(14)26-17)18(29)24-8-13-2-4-15(5-3-13)30-19(20,21)22/h2-5,9,12,28H,6-8,10-11H2,1H3,(H,24,29)(H,23,25,26)/t12-/m0/s1
InChIKeyMNOGPLAVFKSCGN-LBPRGKRZSA-N
XLogP3.15
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369598) is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(SC(F)(F)F)cc1)CC2.
What is the InChIKey of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is MNOGPLAVFKSCGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-12(11-28)25-17-23-9-14-6-7-27(10-16(14)26-17)18(29)24-8-13-2-4-15(5-3-13)30-19(20,21)22/h2-5,9,12,28H,6-8,10-11H2,1H3,(H,24,29)(H,23,25,26)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).