5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine

C17H18BrN7 — CID 171328908

IUPAC5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine
SMILESCN(c1ncc(Br)cn1)C1CCN(c2ncnc3cnccc23)CC1
InChIInChI=1S/C17H18BrN7/c1-24(17-20-8-12(18)9-21-17)13-3-6-25(7-4-13)16-14-2-5-19-10-15(14)22-11-23-16/h2,5,8-11,13H,3-4,6-7H2,1H3
InChIKeyZPEZFYFOMLSBLY-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.68
Rot. Bonds3

About 5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine

5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 171328908) has the molecular formula C17H18BrN7 and a molecular weight of 400.28 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID171328908
Molecular FormulaC17H18BrN7
Molecular Weight400.28 g/mol
Exact Mass399.08
IUPAC Name5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine
SMILESCN(c1ncc(Br)cn1)C1CCN(c2ncnc3cnccc23)CC1
InChIInChI=1S/C17H18BrN7/c1-24(17-20-8-12(18)9-21-17)13-3-6-25(7-4-13)16-14-2-5-19-10-15(14)22-11-23-16/h2,5,8-11,13H,3-4,6-7H2,1H3
InChIKeyZPEZFYFOMLSBLY-UHFFFAOYSA-N
XLogP2.68
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]pyridine-3-carbonitrile
CID 171328145
4-[3-(fluoromethyl)pyrrolidin-1-yl]pyrido[3,4-d]pyrimidine
CID 163347877
4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]pyrido[3,4-d]pyrimidine
CID 126945134
5-bromo-N-[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-N-methylpyrimidin-2-amine
CID 171328258
4-[4-(2-cyclopropyl-5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrido[3,4-d]pyrimidine
CID 154882881
5-bromo-N-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
CID 171328148
5-chloro-N-methyl-N-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]pyrimidin-2-amine
CID 163344597
2-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 172892260
4-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrido[3,4-d]pyrimidine
CID 126911822
4-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrido[3,4-d]pyrimidine
CID 171324328
5-bromo-N-[1-(2-cyclopropylpyrazolo[1,5-a]pyrazin-4-yl)piperidin-4-yl]-N-methylpyrimidin-2-amine
CID 171328996
4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]pyrido[3,4-d]pyrimidine
CID 146074600

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine (CID 171328908) is 5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine is CN(c1ncc(Br)cn1)C1CCN(c2ncnc3cnccc23)CC1.
What is the InChIKey of 5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is ZPEZFYFOMLSBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN7/c1-24(17-20-8-12(18)9-21-17)13-3-6-25(7-4-13)16-14-2-5-19-10-15(14)22-11-23-16/h2,5,8-11,13H,3-4,6-7H2,1H3.
What are the key properties of 5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine?
5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 400.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-(1-pyrido[3,4-d]pyrimidin-4-ylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 171328908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).