[1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol

C21H23ClN6O — CID 58546900

IUPAC[1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2nccnc2C2CN(c3ncc4cc(Cl)ccc4n3)C2)CC1
InChIInChI=1S/C21H23ClN6O/c22-17-1-2-18-15(9-17)10-25-21(26-18)28-11-16(12-28)19-20(24-6-5-23-19)27-7-3-14(13-29)4-8-27/h1-2,5-6,9-10,14,16,29H,3-4,7-8,11-13H2
InChIKeyLTRAEIVHKITQPY-UHFFFAOYSA-N
MW410.91 g/mol
LogP2.89
Rot. Bonds4

About [1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol

[1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol (PubChem CID 58546900) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is [1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol
PubChem CID58546900
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name[1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2nccnc2C2CN(c3ncc4cc(Cl)ccc4n3)C2)CC1
InChIInChI=1S/C21H23ClN6O/c22-17-1-2-18-15(9-17)10-25-21(26-18)28-11-16(12-28)19-20(24-6-5-23-19)27-7-3-14(13-29)4-8-27/h1-2,5-6,9-10,14,16,29H,3-4,7-8,11-13H2
InChIKeyLTRAEIVHKITQPY-UHFFFAOYSA-N
XLogP2.89
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol (CID 58546900) is [1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol is OCC1CCN(c2nccnc2C2CN(c3ncc4cc(Cl)ccc4n3)C2)CC1.
What is the InChIKey of [1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol?
The InChIKey is LTRAEIVHKITQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c22-17-1-2-18-15(9-17)10-25-21(26-18)28-11-16(12-28)19-20(24-6-5-23-19)27-7-3-14(13-29)4-8-27/h1-2,5-6,9-10,14,16,29H,3-4,7-8,11-13H2.
What are the key properties of [1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol?
[1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol has a molecular weight of 410.91 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[1-(6-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 58546900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).