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

C22H27F3N6O2 — CID 118369537

IUPAC2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C22H27F3N6O2/c1-13(12-32)28-20-27-8-15-6-7-31(11-19(15)29-20)21(33)30-18-10-26-9-17(18)14-2-4-16(5-3-14)22(23,24)25/h2-5,8,13,17-18,26,32H,6-7,9-12H2,1H3,(H,30,33)(H,27,28,29)/t13-,17-,18+/m0/s1
InChIKeyDQEWOABASKIREX-DOPJRALCSA-N
MW464.49 g/mol
LogP2.11
Rot. Bonds5

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

2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369537) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369537
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C22H27F3N6O2/c1-13(12-32)28-20-27-8-15-6-7-31(11-19(15)29-20)21(33)30-18-10-26-9-17(18)14-2-4-16(5-3-14)22(23,24)25/h2-5,8,13,17-18,26,32H,6-7,9-12H2,1H3,(H,30,33)(H,27,28,29)/t13-,17-,18+/m0/s1
InChIKeyDQEWOABASKIREX-DOPJRALCSA-N
XLogP2.11
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369537) is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-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-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is DQEWOABASKIREX-DOPJRALCSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-13(12-32)28-20-27-8-15-6-7-31(11-19(15)29-20)21(33)30-18-10-26-9-17(18)14-2-4-16(5-3-14)22(23,24)25/h2-5,8,13,17-18,26,32H,6-7,9-12H2,1H3,(H,30,33)(H,27,28,29)/t13-,17-,18+/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 4 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-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).