(6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane

C18H26N6O — CID 97372796

IUPAC(6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCn1cc(CN2CCC[C@]3(COCCN(c4ncccn4)C3)C2)cn1
InChIInChI=1S/C18H26N6O/c1-22-11-16(10-21-22)12-23-7-2-4-18(13-23)14-24(8-9-25-15-18)17-19-5-3-6-20-17/h3,5-6,10-11H,2,4,7-9,12-15H2,1H3/t18-/m0/s1
InChIKeyMMQOMOBAVHSJRG-SFHVURJKSA-N
MW342.45 g/mol
LogP1.33
Rot. Bonds3

About (6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane

(6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane (PubChem CID 97372796) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
PubChem CID97372796
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCn1cc(CN2CCC[C@]3(COCCN(c4ncccn4)C3)C2)cn1
InChIInChI=1S/C18H26N6O/c1-22-11-16(10-21-22)12-23-7-2-4-18(13-23)14-24(8-9-25-15-18)17-19-5-3-6-20-17/h3,5-6,10-11H,2,4,7-9,12-15H2,1H3/t18-/m0/s1
InChIKeyMMQOMOBAVHSJRG-SFHVURJKSA-N
XLogP1.33
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 97460041
11-(Cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 118743550
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118746399
N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-morpholin-4-ylpyrimidin-4-amine
CID 50952043
(2S)-2-(piperidin-1-ylmethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-oxazepane
CID 125521429
2-[(1-Methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155829815
11-Ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131655620
2-[1-(Oxan-2-yl)pyrazol-4-yl]pyrimidine
CID 141734699
3-(3-Tert-butylpyrazolo[1,5-a]pyrimidin-5-yl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 178452700
4-(5-ethylpyrimidin-2-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
CID 72875317
5-methyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-2-amine
CID 72882713
5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine
CID 77085783

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane (CID 97372796) is (6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane is Cn1cc(CN2CCC[C@]3(COCCN(c4ncccn4)C3)C2)cn1.
What is the InChIKey of (6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane?
The InChIKey is MMQOMOBAVHSJRG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N6O/c1-22-11-16(10-21-22)12-23-7-2-4-18(13-23)14-24(8-9-25-15-18)17-19-5-3-6-20-17/h3,5-6,10-11H,2,4,7-9,12-15H2,1H3/t18-/m0/s1.
What are the key properties of (6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane?
(6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane has a molecular weight of 342.45 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97372796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).