N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H28F2N4O3 — CID 162001853

IUPACN-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC[C@@H](NC(=O)N1CCc2cnc(C[C@@H](C)CO)nc2C1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H28F2N4O3/c1-3-18(15-4-6-17(7-5-15)31-21(23)24)27-22(30)28-9-8-16-11-25-20(10-14(2)13-29)26-19(16)12-28/h4-7,11,14,18,21,29H,3,8-10,12-13H2,1-2H3,(H,27,30)/t14-,18-/m1/s1
InChIKeyYSHYHQGTUHCETC-RDTXWAMCSA-N
MW434.49 g/mol
LogP3.47
Rot. Bonds8

About N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 162001853) has the molecular formula C22H28F2N4O3 and a molecular weight of 434.49 g/mol. Its IUPAC name is N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID162001853
Molecular FormulaC22H28F2N4O3
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC NameN-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC[C@@H](NC(=O)N1CCc2cnc(C[C@@H](C)CO)nc2C1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H28F2N4O3/c1-3-18(15-4-6-17(7-5-15)31-21(23)24)27-22(30)28-9-8-16-11-25-20(10-14(2)13-29)26-19(16)12-28/h4-7,11,14,18,21,29H,3,8-10,12-13H2,1-2H3,(H,27,30)/t14-,18-/m1/s1
InChIKeyYSHYHQGTUHCETC-RDTXWAMCSA-N
XLogP3.47
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 159367600
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158276749
N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 147434864
N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 159160288
N-[3-amino-1-[4-(trifluoromethyl)phenyl]propyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 147600913
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369599
N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369620
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158837024
N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 159787508
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(4-fluoro-2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158669708
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 161366830
N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 140626324

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 162001853) is N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC[C@@H](NC(=O)N1CCc2cnc(C[C@@H](C)CO)nc2C1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is YSHYHQGTUHCETC-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H28F2N4O3/c1-3-18(15-4-6-17(7-5-15)31-21(23)24)27-22(30)28-9-8-16-11-25-20(10-14(2)13-29)26-19(16)12-28/h4-7,11,14,18,21,29H,3,8-10,12-13H2,1-2H3,(H,27,30)/t14-,18-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 162001853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).