1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide

C17H22N6O2 — CID 124813893

IUPAC1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H]2CCO[C@@]3(CCN(c4ncccn4)C3)C2)cn1
InChIInChI=1S/C17H22N6O2/c1-22-11-13(10-20-22)15(24)21-14-3-8-25-17(9-14)4-7-23(12-17)16-18-5-2-6-19-16/h2,5-6,10-11,14H,3-4,7-9,12H2,1H3,(H,21,24)/t14-,17-/m0/s1
InChIKeyBCPKQPNJHIYOFC-YOEHRIQHSA-N
MW342.40 g/mol
LogP0.77
Rot. Bonds3

About 1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide

1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide (PubChem CID 124813893) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide
PubChem CID124813893
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H]2CCO[C@@]3(CCN(c4ncccn4)C3)C2)cn1
InChIInChI=1S/C17H22N6O2/c1-22-11-13(10-20-22)15(24)21-14-3-8-25-17(9-14)4-7-23(12-17)16-18-5-2-6-19-16/h2,5-6,10-11,14H,3-4,7-9,12H2,1H3,(H,21,24)/t14-,17-/m0/s1
InChIKeyBCPKQPNJHIYOFC-YOEHRIQHSA-N
XLogP0.77
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-1-ium-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136446110
(5S,7R,12R)-9-[(E)-2-fluoroprop-1-enyl]imino-12-methyl-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one
CID 156353882
N-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 133144915
(1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155843695
1-ethyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]pyrazole-4-carboxamide
CID 110117740
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
N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 126467122
[3-[[2-Methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 131654289
(3-Methyl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 134073958
N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-yl-2-[[(3S)-tetrahydro furan-3-yl]amino]pyrimidine-5-carboxamide
CID 52912142
N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-yl-2-[[(3R)-tetrahydrofuran-3-yl]amino]pyrimidine-5-carboxamide
CID 52912143

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide (CID 124813893) is 1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide is Cn1cc(C(=O)N[C@H]2CCO[C@@]3(CCN(c4ncccn4)C3)C2)cn1.
What is the InChIKey of 1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide?
The InChIKey is BCPKQPNJHIYOFC-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-22-11-13(10-20-22)15(24)21-14-3-8-25-17(9-14)4-7-23(12-17)16-18-5-2-6-19-16/h2,5-6,10-11,14H,3-4,7-9,12H2,1H3,(H,21,24)/t14-,17-/m0/s1.
What are the key properties of 1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide?
1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(5S,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 124813893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).