4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine

C12H15N5O — CID 3246173

IUPAC4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine
SMILESc1nc(N2CC2)c2cnn([C@@H]3CCCCO3)c2n1
InChIInChI=1S/C12H15N5O/c1-2-6-18-10(3-1)17-12-9(7-15-17)11(13-8-14-12)16-4-5-16/h7-8,10H,1-6H2/t10-/m0/s1
InChIKeyWOWVNYFKIVFUJC-JTQLQIEISA-N
MW245.29 g/mol
LogP1.35
Rot. Bonds2

About 4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine

4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 3246173) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID3246173
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine
SMILESc1nc(N2CC2)c2cnn([C@@H]3CCCCO3)c2n1
InChIInChI=1S/C12H15N5O/c1-2-6-18-10(3-1)17-12-9(7-15-17)11(13-8-14-12)16-4-5-16/h7-8,10H,1-6H2/t10-/m0/s1
InChIKeyWOWVNYFKIVFUJC-JTQLQIEISA-N
XLogP1.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[4-[[(2S)-oxan-2-yl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 31271704
1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 131697629
1-cyclopropyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride
CID 141114356
5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-4-carbonitrile
CID 171465762
[4-[1-(2-hydroxyethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 86774053
3-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine
CID 141132128
1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine
CID 123979175
N-cycloheptyl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196299
5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 168837634
6-chloro-N-cyclohexyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118518117
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-one
CID 43088529
6-chloro-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-amine
CID 171066775

Frequently Asked Questions

What is the IUPAC name of 4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine (CID 3246173) is 4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine is c1nc(N2CC2)c2cnn([C@@H]3CCCCO3)c2n1.
What is the InChIKey of 4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is WOWVNYFKIVFUJC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N5O/c1-2-6-18-10(3-1)17-12-9(7-15-17)11(13-8-14-12)16-4-5-16/h7-8,10H,1-6H2/t10-/m0/s1.
What are the key properties of 4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine?
4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 245.29 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 3246173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).