(3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol

C22H32N6O — CID 95210227

IUPAC(3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESO[C@@H]1CCCN(c2ccnc(NCc3cccnc3N3CCCCCCC3)n2)C1
InChIInChI=1S/C22H32N6O/c29-19-9-7-15-28(17-19)20-10-12-24-22(26-20)25-16-18-8-6-11-23-21(18)27-13-4-2-1-3-5-14-27/h6,8,10-12,19,29H,1-5,7,9,13-17H2,(H,24,25,26)/t19-/m1/s1
InChIKeyLPRWFDBNYPJUAJ-LJQANCHMSA-N
MW396.54 g/mol
LogP3.22
Rot. Bonds5

About (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol

(3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 95210227) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol
PubChem CID95210227
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESO[C@@H]1CCCN(c2ccnc(NCc3cccnc3N3CCCCCCC3)n2)C1
InChIInChI=1S/C22H32N6O/c29-19-9-7-15-28(17-19)20-10-12-24-22(26-20)25-16-18-8-6-11-23-21(18)27-13-4-2-1-3-5-14-27/h6,8,10-12,19,29H,1-5,7,9,13-17H2,(H,24,25,26)/t19-/m1/s1
InChIKeyLPRWFDBNYPJUAJ-LJQANCHMSA-N
XLogP3.22
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol with MolForge

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Related Compounds

1-[2-[(2-ethoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 50958722
1-[2-(ethylamino)pyrimidin-4-yl]piperidin-3-ol
CID 53485967
(3S)-1-[2-[(2,3-difluoro-4-methylphenyl)methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 95122099
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol
CID 135117171
1-[2-[2-(diethylamino)ethylamino]pyrimidin-4-yl]piperidin-3-ol
CID 50955286
(3R)-1-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95123079
1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 135088444
1-[2-[3-(2-ethoxyphenyl)propylamino]pyrimidin-4-yl]piperidin-3-ol
CID 135100300
1-[3-[(furan-2-ylmethylamino)methyl]-2-pyridinyl]piperidin-3-ol
CID 45229309
1-[2-[[3-(hydroxymethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 134710523
1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 134703687
1-[3-[[(6-propan-2-ylpyridazin-3-yl)amino]methyl]-2-pyridinyl]piperidin-3-ol
CID 56738805

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol (CID 95210227) is (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol is O[C@@H]1CCCN(c2ccnc(NCc3cccnc3N3CCCCCCC3)n2)C1.
What is the InChIKey of (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is LPRWFDBNYPJUAJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N6O/c29-19-9-7-15-28(17-19)20-10-12-24-22(26-20)25-16-18-8-6-11-23-21(18)27-13-4-2-1-3-5-14-27/h6,8,10-12,19,29H,1-5,7,9,13-17H2,(H,24,25,26)/t19-/m1/s1.
What are the key properties of (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
(3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 396.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 95210227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).