N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine

C21H26BrN5O — CID 146197349

IUPACN-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(Br)c2)c2cc(OCCCN(C)C)ncc2n1
InChIInChI=1S/C21H26BrN5O/c1-14(16-7-5-8-17(22)11-16)24-21-18-12-20(28-10-6-9-27(3)4)23-13-19(18)25-15(2)26-21/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,24,25,26)/t14-/m1/s1
InChIKeyITBKXXWVIKLOTA-CQSZACIVSA-N
MW444.38 g/mol
LogP4.60
Rot. Bonds8

About N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine

N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146197349) has the molecular formula C21H26BrN5O and a molecular weight of 444.38 g/mol. Its IUPAC name is N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine
PubChem CID146197349
Molecular FormulaC21H26BrN5O
Molecular Weight444.38 g/mol
Exact Mass443.13
IUPAC NameN-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(Br)c2)c2cc(OCCCN(C)C)ncc2n1
InChIInChI=1S/C21H26BrN5O/c1-14(16-7-5-8-17(22)11-16)24-21-18-12-20(28-10-6-9-27(3)4)23-13-19(18)25-15(2)26-21/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,24,25,26)/t14-/m1/s1
InChIKeyITBKXXWVIKLOTA-CQSZACIVSA-N
XLogP4.60
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-6-[2-(dimethylamino)ethoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146197424
N-[(3-bromophenyl)methyl]-6-[2-(dimethylamino)ethoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146212990
7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide
CID 166536441
4-[(1R)-1-[(6-ethoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]benzonitrile
CID 146197383
N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide
CID 171735456
7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 165134820
4-N-[1-(3-bromophenyl)ethyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80807914
2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone
CID 165134680
N-[1-(4-bromophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336419
4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine
CID 69013791
N-[1-(1H-indazol-4-yl)ethyl]-6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-amine;methane
CID 167652006
7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid
CID 174175512

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine (CID 146197349) is N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(Br)c2)c2cc(OCCCN(C)C)ncc2n1.
What is the InChIKey of N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is ITBKXXWVIKLOTA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26BrN5O/c1-14(16-7-5-8-17(22)11-16)24-21-18-12-20(28-10-6-9-27(3)4)23-13-19(18)25-15(2)26-21/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,24,25,26)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine?
N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 444.38 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146197349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).