(1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

C18H24N6O2 — CID 124815162

IUPAC(1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1cnc(NCC[C@@H]2CCOC23CN(C(=O)c2cnn(C)c2)C3)nc1
InChIInChI=1S/C18H24N6O2/c1-13-7-20-17(21-8-13)19-5-3-15-4-6-26-18(15)11-24(12-18)16(25)14-9-22-23(2)10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,19,20,21)/t15-/m1/s1
InChIKeyDKLSMSUSERLPAP-OAHLLOKOSA-N
MW356.43 g/mol
LogP1.25
Rot. Bonds5

About (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

(1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 124815162) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID124815162
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1cnc(NCC[C@@H]2CCOC23CN(C(=O)c2cnn(C)c2)C3)nc1
InChIInChI=1S/C18H24N6O2/c1-13-7-20-17(21-8-13)19-5-3-15-4-6-26-18(15)11-24(12-18)16(25)14-9-22-23(2)10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,19,20,21)/t15-/m1/s1
InChIKeyDKLSMSUSERLPAP-OAHLLOKOSA-N
XLogP1.25
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (CID 124815162) is (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is Cc1cnc(NCC[C@@H]2CCOC23CN(C(=O)c2cnn(C)c2)C3)nc1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is DKLSMSUSERLPAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-13-7-20-17(21-8-13)19-5-3-15-4-6-26-18(15)11-24(12-18)16(25)14-9-22-23(2)10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,19,20,21)/t15-/m1/s1.
What are the key properties of (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
(1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 356.43 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[(8R)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 124815162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).