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

C17H22N6O2 — CID 97362609

IUPACN-[[(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
SMILESCn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(c4ncccn4)C[C@@H]32)cn1
InChIInChI=1S/C17H22N6O2/c1-22-9-13(7-21-22)16(24)20-8-15-14-10-23(6-3-12(14)11-25-15)17-18-4-2-5-19-17/h2,4-5,7,9,12,14-15H,3,6,8,10-11H2,1H3,(H,20,24)/t12-,14-,15+/m0/s1
InChIKeyVFUHMVSZGAMERA-AEGPPILISA-N
MW342.40 g/mol
LogP0.48
Rot. Bonds4

About 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

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 (PubChem CID 97362609) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID97362609
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-[[(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
SMILESCn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(c4ncccn4)C[C@@H]32)cn1
InChIInChI=1S/C17H22N6O2/c1-22-9-13(7-21-22)16(24)20-8-15-14-10-23(6-3-12(14)11-25-15)17-18-4-2-5-19-17/h2,4-5,7,9,12,14-15H,3,6,8,10-11H2,1H3,(H,20,24)/t12-,14-,15+/m0/s1
InChIKeyVFUHMVSZGAMERA-AEGPPILISA-N
XLogP0.48
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[4-(hydroxymethyl)-2-(2-pyrimidinyl)-2,8-diazaspiro[4.5]dec-8-yl](1-methyl-1H-pyrazol-4-yl)methanone
CID 91921963
N-[[(3S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyridazine-4-carboxamide
CID 97460029
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
N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110127519
N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414442
[8-(1-Ethyl-1H-pyrazole-4-carbonyl)-2-(pyrimidin-4-YL)-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 91910577
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;bis(2,2,2-trifluoroacetic acid)
CID 127021673
N-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 133144915
6-[(diethylamino)methyl]-N-(tetrahydrofuran-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56738274
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-Propan-2-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 134071255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(c4ncccn4)C[C@@H]32)cn1.
What is the InChIKey of 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?
The InChIKey is VFUHMVSZGAMERA-AEGPPILISA-N. The full InChI is InChI=1S/C17H22N6O2/c1-22-9-13(7-21-22)16(24)20-8-15-14-10-23(6-3-12(14)11-25-15)17-18-4-2-5-19-17/h2,4-5,7,9,12,14-15H,3,6,8,10-11H2,1H3,(H,20,24)/t12-,14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 342.40 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97362609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).