(2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol

C20H24BrN5O5 — CID 10648874

IUPAC(2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C20H24BrN5O5/c1-26(8-15(28)18(30)19(31)16(29)9-27)17-6-14-13(7-22-17)20(24-10-23-14)25-12-4-2-3-11(21)5-12/h2-7,10,15-16,18-19,27-31H,8-9H2,1H3,(H,23,24,25)/t15-,16+,18+,19+/m0/s1
InChIKeyOUDUEUZRZJNOKY-QFHJOOASSA-N
MW494.35 g/mol
LogP0.40
Rot. Bonds9

About (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol (PubChem CID 10648874) has the molecular formula C20H24BrN5O5 and a molecular weight of 494.35 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol
PubChem CID10648874
Molecular FormulaC20H24BrN5O5
Molecular Weight494.35 g/mol
Exact Mass493.10
IUPAC Name(2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C20H24BrN5O5/c1-26(8-15(28)18(30)19(31)16(29)9-27)17-6-14-13(7-22-17)20(24-10-23-14)25-12-4-2-3-11(21)5-12/h2-7,10,15-16,18-19,27-31H,8-9H2,1H3,(H,23,24,25)/t15-,16+,18+,19+/m0/s1
InChIKeyOUDUEUZRZJNOKY-QFHJOOASSA-N
XLogP0.40
TPSA155.09 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 50.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

N-(3-bromophenyl)-7-hydrazinylpyrido[4,3-d]pyrimidin-4-amine
CID 5328318
4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol
CID 18358918
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
CID 141243550
4-N-(3-bromophenyl)-6-N-butan-2-ylquinazoline-4,6-diamine
CID 152645355
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 5329082
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
N-(3-bromophenyl)-7-[4-(dimethylamino)butoxy]quinazolin-4-amine
CID 140994402
N-[4-(3-bromoanilino)-7-methylquinazolin-6-yl]acetamide
CID 143862897
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
CID 142677240

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol (CID 10648874) is (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1.
What is the InChIKey of (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol?
The InChIKey is OUDUEUZRZJNOKY-QFHJOOASSA-N. The full InChI is InChI=1S/C20H24BrN5O5/c1-26(8-15(28)18(30)19(31)16(29)9-27)17-6-14-13(7-22-17)20(24-10-23-14)25-12-4-2-3-11(21)5-12/h2-7,10,15-16,18-19,27-31H,8-9H2,1H3,(H,23,24,25)/t15-,16+,18+,19+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol has a molecular weight of 494.35 g/mol, XLogP of 0.40, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 10648874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).