N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine

C29H28N4O4S — CID 70927216

IUPACN-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine
SMILESCC1(Oc2nc(NCc3ccc(C4C=COC4)cc3)nc3ccc(-c4cccc(S(C)(=O)=O)c4)nc23)CC1
InChIInChI=1S/C29H28N4O4S/c1-29(13-14-29)37-27-26-25(11-10-24(31-26)21-4-3-5-23(16-21)38(2,34)35)32-28(33-27)30-17-19-6-8-20(9-7-19)22-12-15-36-18-22/h3-12,15-16,22H,13-14,17-18H2,1-2H3,(H,30,32,33)
InChIKeyWDAJHZPSJZOUPY-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.27
Rot. Bonds8

About N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine

N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine (PubChem CID 70927216) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine
PubChem CID70927216
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC NameN-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine
SMILESCC1(Oc2nc(NCc3ccc(C4C=COC4)cc3)nc3ccc(-c4cccc(S(C)(=O)=O)c4)nc23)CC1
InChIInChI=1S/C29H28N4O4S/c1-29(13-14-29)37-27-26-25(11-10-24(31-26)21-4-3-5-23(16-21)38(2,34)35)32-28(33-27)30-17-19-6-8-20(9-7-19)22-12-15-36-18-22/h3-12,15-16,22H,13-14,17-18H2,1-2H3,(H,30,32,33)
InChIKeyWDAJHZPSJZOUPY-UHFFFAOYSA-N
XLogP5.27
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-cyclopropyl-6-(3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275364
6-chloro-4-cyclopropyloxy-N-[(4-methylsulfonylphenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
CID 91050562
6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
CID 69319400
4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 69319698
6-[4-(methoxymethyl)-3-methylsulfonylphenyl]-4-[(1-methylcyclopropyl)amino]-2-[[4-(sulfinatoamino)phenyl]methylamino]pyrido[3,2-d]pyrimidine
CID 58275524
6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 166400304
6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-2-amine
CID 24960749
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 59767233
6-(6-amino-3-pyridinyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
CID 69314270
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine (CID 70927216) is N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine is CC1(Oc2nc(NCc3ccc(C4C=COC4)cc3)nc3ccc(-c4cccc(S(C)(=O)=O)c4)nc23)CC1.
What is the InChIKey of N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is WDAJHZPSJZOUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-29(13-14-29)37-27-26-25(11-10-24(31-26)21-4-3-5-23(16-21)38(2,34)35)32-28(33-27)30-17-19-6-8-20(9-7-19)22-12-15-36-18-22/h3-12,15-16,22H,13-14,17-18H2,1-2H3,(H,30,32,33).
What are the key properties of N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine?
N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 528.63 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydrofuran-3-yl)phenyl]methyl]-4-(1-methylcyclopropyl)oxy-6-(3-methylsulfonylphenyl)pyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 70927216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).