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

C23H28F4N6O2 — CID 140687671

IUPACN-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(C(F)(F)F)c(F)c1)[C@@H]1CCCN1)CC2
InChIInChI=1S/C23H28F4N6O2/c1-13(12-34)30-21-29-10-15-6-8-33(11-19(15)31-21)22(35)32-20(18-3-2-7-28-18)14-4-5-16(17(24)9-14)23(25,26)27/h4-5,9-10,13,18,20,28,34H,2-3,6-8,11-12H2,1H3,(H,32,35)(H,29,30,31)/t13-,18-,20-/m0/s1
InChIKeyDEYOHBRZFOUHPT-GMVOTWDCSA-N
MW496.51 g/mol
LogP2.99
Rot. Bonds6

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

N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 140687671) has the molecular formula C23H28F4N6O2 and a molecular weight of 496.51 g/mol. Its IUPAC name is N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID140687671
Molecular FormulaC23H28F4N6O2
Molecular Weight496.51 g/mol
Exact Mass496.22
IUPAC NameN-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(C(F)(F)F)c(F)c1)[C@@H]1CCCN1)CC2
InChIInChI=1S/C23H28F4N6O2/c1-13(12-34)30-21-29-10-15-6-8-33(11-19(15)31-21)22(35)32-20(18-3-2-7-28-18)14-4-5-16(17(24)9-14)23(25,26)27/h4-5,9-10,13,18,20,28,34H,2-3,6-8,11-12H2,1H3,(H,32,35)(H,29,30,31)/t13-,18-,20-/m0/s1
InChIKeyDEYOHBRZFOUHPT-GMVOTWDCSA-N
XLogP2.99
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 140687671) is N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(C(F)(F)F)c(F)c1)[C@@H]1CCCN1)CC2.
What is the InChIKey of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is DEYOHBRZFOUHPT-GMVOTWDCSA-N. The full InChI is InChI=1S/C23H28F4N6O2/c1-13(12-34)30-21-29-10-15-6-8-33(11-19(15)31-21)22(35)32-20(18-3-2-7-28-18)14-4-5-16(17(24)9-14)23(25,26)27/h4-5,9-10,13,18,20,28,34H,2-3,6-8,11-12H2,1H3,(H,32,35)(H,29,30,31)/t13-,18-,20-/m0/s1.
What are the key properties of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 496.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140687671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).