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

C18H24N6O2 — CID 124815161

IUPAC(1-methylpyrazol-4-yl)-[(8S)-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-/m0/s1
InChIKeyDKLSMSUSERLPAP-HNNXBMFYSA-N
MW356.43 g/mol
LogP1.25
Rot. Bonds5

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

(1-methylpyrazol-4-yl)-[(8S)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 124815161) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[(8S)-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)-[(8S)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID124815161
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(1-methylpyrazol-4-yl)-[(8S)-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-/m0/s1
InChIKeyDKLSMSUSERLPAP-HNNXBMFYSA-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)-[(8S)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 133144915
5-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155845521
(1-Methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155851923
6-[(diethylamino)methyl]-N-(tetrahydrofuran-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56738274
1-ethyl-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]pyrazole-4-carboxamide
CID 110117849
1-methyl-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]pyrazole-4-carboxamide
CID 110117876
6-[(diethylamino)methyl]-N-[(2R)-tetrahydrofuran-2-ylmethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56708655
N-(cyclobutylmethyl)-2-(ethylamino)-N-(tetrahydro-2-furanylmethyl)-5-pyrimidinecarboxamide
CID 72922340
6-(diethylaminomethyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 95196889
N-(cyclobutylmethyl)-2-(ethylamino)-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-5-carboxamide
CID 97147899
N-(cyclobutylmethyl)-2-(ethylamino)-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-5-carboxamide
CID 97147900
N-[[(3S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 97362609

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[(8S)-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)-[(8S)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (CID 124815161) is (1-methylpyrazol-4-yl)-[(8S)-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)-[(8S)-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)-[(8S)-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)-[(8S)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is DKLSMSUSERLPAP-HNNXBMFYSA-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-/m0/s1.
What are the key properties of (1-methylpyrazol-4-yl)-[(8S)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
(1-methylpyrazol-4-yl)-[(8S)-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)-[(8S)-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 124815161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).