[1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol

C21H28BrN5O — CID 133298767

IUPAC[1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2cc(NCC3CCN(c4cccc(Br)c4)C3)ncn2)C1
InChIInChI=1S/C21H28BrN5O/c22-18-4-1-5-19(9-18)26-8-6-16(12-26)11-23-20-10-21(25-15-24-20)27-7-2-3-17(13-27)14-28/h1,4-5,9-10,15-17,28H,2-3,6-8,11-14H2,(H,23,24,25)
InChIKeyZTPUBKHINSHRAA-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.39
Rot. Bonds6

About [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol

[1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 133298767) has the molecular formula C21H28BrN5O and a molecular weight of 446.39 g/mol. Its IUPAC name is [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID133298767
Molecular FormulaC21H28BrN5O
Molecular Weight446.39 g/mol
Exact Mass445.15
IUPAC Name[1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2cc(NCC3CCN(c4cccc(Br)c4)C3)ncn2)C1
InChIInChI=1S/C21H28BrN5O/c22-18-4-1-5-19(9-18)26-8-6-16(12-26)11-23-20-10-21(25-15-24-20)27-7-2-3-17(13-27)14-28/h1,4-5,9-10,15-17,28H,2-3,6-8,11-14H2,(H,23,24,25)
InChIKeyZTPUBKHINSHRAA-UHFFFAOYSA-N
XLogP3.39
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol with MolForge

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Related Compounds

[1-[6-[3-(3-bromophenyl)propylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133293839
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 102563230
[1-[6-[(4-bromophenyl)methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133292882
2-[[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 133324098
[1-[6-[2-(5-bromofuran-2-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133375019
[1-[6-[[2-methyl-2-(3-methylphenyl)propyl]amino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133304152
3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
CID 133284176
[1-[6-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133297322
[(3S)-1-[6-[2-(1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 171359084
[1-[6-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133380211
[1-[6-(3-methylsulfanylpropylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133304977
2-[1-(3-bromophenyl)pyrrolidin-3-yl]ethanol
CID 83981690

Frequently Asked Questions

What is the IUPAC name of [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 133298767) is [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol is OCC1CCCN(c2cc(NCC3CCN(c4cccc(Br)c4)C3)ncn2)C1.
What is the InChIKey of [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is ZTPUBKHINSHRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5O/c22-18-4-1-5-19(9-18)26-8-6-16(12-26)11-23-20-10-21(25-15-24-20)27-7-2-3-17(13-27)14-28/h1,4-5,9-10,15-17,28H,2-3,6-8,11-14H2,(H,23,24,25).
What are the key properties of [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol?
[1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 446.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 133298767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).