azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H39N7O3 — CID 171798186

IUPACazetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NCC3C[C@H]4CC[C@@H](C3)N4C(=O)OC3CNC3)cc(NC3CCOCC3)nc12
InChIInChI=1S/C26H39N7O3/c1-16(2)22-15-29-33-24(11-23(31-25(22)33)30-18-5-7-35-8-6-18)28-12-17-9-19-3-4-20(10-17)32(19)26(34)36-21-13-27-14-21/h11,15-21,27-28H,3-10,12-14H2,1-2H3,(H,30,31)/t17?,19-,20+
InChIKeySDJAJOUCGIPUIU-CTXDPNEZSA-N
MW497.64 g/mol
LogP3.21
Rot. Bonds7

About azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798186) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameazetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798186
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Nameazetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NCC3C[C@H]4CC[C@@H](C3)N4C(=O)OC3CNC3)cc(NC3CCOCC3)nc12
InChIInChI=1S/C26H39N7O3/c1-16(2)22-15-29-33-24(11-23(31-25(22)33)30-18-5-7-35-8-6-18)28-12-17-9-19-3-4-20(10-17)32(19)26(34)36-21-13-27-14-21/h11,15-21,27-28H,3-10,12-14H2,1-2H3,(H,30,31)/t17?,19-,20+
InChIKeySDJAJOUCGIPUIU-CTXDPNEZSA-N
XLogP3.21
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798683
azetidin-3-yl 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798562
pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798418
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 171798280
azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798493
(1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798543
[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798481
[1-(4-hydroxybut-2-ynoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798379
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176127
2-N-(oxan-4-yl)-4-N-(piperidin-4-ylmethyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 122517837
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798560
4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798186) is azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NCC3C[C@H]4CC[C@@H](C3)N4C(=O)OC3CNC3)cc(NC3CCOCC3)nc12.
What is the InChIKey of azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SDJAJOUCGIPUIU-CTXDPNEZSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-16(2)22-15-29-33-24(11-23(31-25(22)33)30-18-5-7-35-8-6-18)28-12-17-9-19-3-4-20(10-17)32(19)26(34)36-21-13-27-14-21/h11,15-21,27-28H,3-10,12-14H2,1-2H3,(H,30,31)/t17?,19-,20+.
What are the key properties of azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).