3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

C18H22ClN5 — CID 59401695

IUPAC3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESClc1cc(N2CCC3(CCN(c4ccncc4)CC3)CC2)ncn1
InChIInChI=1S/C18H22ClN5/c19-16-13-17(22-14-21-16)24-11-5-18(6-12-24)3-9-23(10-4-18)15-1-7-20-8-2-15/h1-2,7-8,13-14H,3-6,9-12H2
InChIKeyGGCYXLOMJXHMJH-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.41
Rot. Bonds2

About 3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (PubChem CID 59401695) has the molecular formula C18H22ClN5 and a molecular weight of 343.86 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
PubChem CID59401695
Molecular FormulaC18H22ClN5
Molecular Weight343.86 g/mol
Exact Mass343.16
IUPAC Name3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESClc1cc(N2CCC3(CCN(c4ccncc4)CC3)CC2)ncn1
InChIInChI=1S/C18H22ClN5/c19-16-13-17(22-14-21-16)24-11-5-18(6-12-24)3-9-23(10-4-18)15-1-7-20-8-2-15/h1-2,7-8,13-14H,3-6,9-12H2
InChIKeyGGCYXLOMJXHMJH-UHFFFAOYSA-N
XLogP3.41
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (CID 59401695) is 3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is Clc1cc(N2CCC3(CCN(c4ccncc4)CC3)CC2)ncn1.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The InChIKey is GGCYXLOMJXHMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5/c19-16-13-17(22-14-21-16)24-11-5-18(6-12-24)3-9-23(10-4-18)15-1-7-20-8-2-15/h1-2,7-8,13-14H,3-6,9-12H2.
What are the key properties of 3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane has a molecular weight of 343.86 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 59401695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).