N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine

C18H19BrFN4OP — CID 166073130

IUPACN-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(Br)c2F)c2cc(P(C)(C)=O)ncc2n1
InChIInChI=1S/C18H19BrFN4OP/c1-10(12-6-5-7-14(19)17(12)20)22-18-13-8-16(26(3,4)25)21-9-15(13)23-11(2)24-18/h5-10H,1-4H3,(H,22,23,24)/t10-/m1/s1
InChIKeyCOZMQPYCQTYGEK-SNVBAGLBSA-N
MW437.25 g/mol
LogP4.66
Rot. Bonds4

About N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine

N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 166073130) has the molecular formula C18H19BrFN4OP and a molecular weight of 437.25 g/mol. Its IUPAC name is N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
PubChem CID166073130
Molecular FormulaC18H19BrFN4OP
Molecular Weight437.25 g/mol
Exact Mass436.05
IUPAC NameN-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(Br)c2F)c2cc(P(C)(C)=O)ncc2n1
InChIInChI=1S/C18H19BrFN4OP/c1-10(12-6-5-7-14(19)17(12)20)22-18-13-8-16(26(3,4)25)21-9-15(13)23-11(2)24-18/h5-10H,1-4H3,(H,22,23,24)/t10-/m1/s1
InChIKeyCOZMQPYCQTYGEK-SNVBAGLBSA-N
XLogP4.66
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 166057864
N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 175527158
1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
CID 174191061
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
CID 166073259
4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one
CID 156548432
2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone
CID 171513064
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(3-methylphenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 176710227
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166073257
6-dimethylphosphoryl-N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175376308
4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine
CID 172679319
6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine
CID 167166320
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine (CID 166073130) is N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(Br)c2F)c2cc(P(C)(C)=O)ncc2n1.
What is the InChIKey of N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is COZMQPYCQTYGEK-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19BrFN4OP/c1-10(12-6-5-7-14(19)17(12)20)22-18-13-8-16(26(3,4)25)21-9-15(13)23-11(2)24-18/h5-10H,1-4H3,(H,22,23,24)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine?
N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 437.25 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166073130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).