[1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol

C27H31N5O3 — CID 58547844

IUPAC[1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2ncc(C3=CCOCC3)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIInChI=1S/C27H31N5O3/c33-18-19-7-11-31(12-8-19)27-28-15-23(20-9-13-34-14-10-20)26(30-27)35-22-16-32(17-22)25-6-5-21-3-1-2-4-24(21)29-25/h1-6,9,15,19,22,33H,7-8,10-14,16-18H2
InChIKeyGYPKGKLLWMFEDT-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.30
Rot. Bonds6

About [1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol

[1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol (PubChem CID 58547844) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is [1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
PubChem CID58547844
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name[1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2ncc(C3=CCOCC3)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIInChI=1S/C27H31N5O3/c33-18-19-7-11-31(12-8-19)27-28-15-23(20-9-13-34-14-10-20)26(30-27)35-22-16-32(17-22)25-6-5-21-3-1-2-4-24(21)29-25/h1-6,9,15,19,22,33H,7-8,10-14,16-18H2
InChIKeyGYPKGKLLWMFEDT-UHFFFAOYSA-N
XLogP3.30
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol (CID 58547844) is [1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol is OCC1CCN(c2ncc(C3=CCOCC3)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1.
What is the InChIKey of [1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
The InChIKey is GYPKGKLLWMFEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c33-18-19-7-11-31(12-8-19)27-28-15-23(20-9-13-34-14-10-20)26(30-27)35-22-16-32(17-22)25-6-5-21-3-1-2-4-24(21)29-25/h1-6,9,15,19,22,33H,7-8,10-14,16-18H2.
What are the key properties of [1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
[1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol has a molecular weight of 473.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 58547844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).