1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol

C22H26ClN5O2 — CID 167426702

IUPAC1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2cc(Cl)ncc2C#Cc2ncc(CN3CCOCC3)cn2)CC1
InChIInChI=1S/C22H26ClN5O2/c1-22(29)4-6-28(7-5-22)19-12-20(23)24-15-18(19)2-3-21-25-13-17(14-26-21)16-27-8-10-30-11-9-27/h12-15,29H,4-11,16H2,1H3
InChIKeyJNUJROVTRNEQHL-UHFFFAOYSA-N
MW427.94 g/mol
LogP2.11
Rot. Bonds3

About 1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol

1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol (PubChem CID 167426702) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol
PubChem CID167426702
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2cc(Cl)ncc2C#Cc2ncc(CN3CCOCC3)cn2)CC1
InChIInChI=1S/C22H26ClN5O2/c1-22(29)4-6-28(7-5-22)19-12-20(23)24-15-18(19)2-3-21-25-13-17(14-26-21)16-27-8-10-30-11-9-27/h12-15,29H,4-11,16H2,1H3
InChIKeyJNUJROVTRNEQHL-UHFFFAOYSA-N
XLogP2.11
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
CID 167427022
[1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167426800
[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427365
1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol
CID 167427239
[1-[2-chloro-5-[2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167426743
[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427251
1-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
CID 167427096
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine
CID 167426836
1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
CID 167426982
1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylazetidin-3-ol
CID 116519896
1-[(1-ethylpyrazol-4-yl)methyl]-4-methylpiperidin-4-ol
CID 81114923

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol (CID 167426702) is 1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2cc(Cl)ncc2C#Cc2ncc(CN3CCOCC3)cn2)CC1.
What is the InChIKey of 1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
The InChIKey is JNUJROVTRNEQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-22(29)4-6-28(7-5-22)19-12-20(23)24-15-18(19)2-3-21-25-13-17(14-26-21)16-27-8-10-30-11-9-27/h12-15,29H,4-11,16H2,1H3.
What are the key properties of 1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol has a molecular weight of 427.94 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 167426702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).