(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

C26H31ClN6O4 — CID 171798596

IUPAC(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(NC3CCN(C(=O)OC4CN(C(=O)OCc5ccccc5)C4)CC3)cc(Cl)nc12
InChIInChI=1S/C26H31ClN6O4/c1-17(2)21-13-28-33-23(12-22(27)30-24(21)33)29-19-8-10-31(11-9-19)26(35)37-20-14-32(15-20)25(34)36-16-18-6-4-3-5-7-18/h3-7,12-13,17,19-20,29H,8-11,14-16H2,1-2H3
InChIKeyCHULZWSECJHLIA-UHFFFAOYSA-N
MW527.03 g/mol
LogP4.54
Rot. Bonds6

About (1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate (PubChem CID 171798596) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is (1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
PubChem CID171798596
Molecular FormulaC26H31ClN6O4
Molecular Weight527.03 g/mol
Exact Mass526.21
IUPAC Name(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(NC3CCN(C(=O)OC4CN(C(=O)OCc5ccccc5)C4)CC3)cc(Cl)nc12
InChIInChI=1S/C26H31ClN6O4/c1-17(2)21-13-28-33-23(12-22(27)30-24(21)33)29-19-8-10-31(11-9-19)26(35)37-20-14-32(15-20)25(34)36-16-18-6-4-3-5-7-18/h3-7,12-13,17,19-20,29H,8-11,14-16H2,1-2H3
InChIKeyCHULZWSECJHLIA-UHFFFAOYSA-N
XLogP4.54
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1-phenylmethoxycarbonylpyrrolidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 171798413
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171798445
(1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798628
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798420
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate
CID 158071445
azetidin-3-yl 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798501
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 171798689
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol
CID 118329747

Frequently Asked Questions

What is the IUPAC name of (1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate?
The IUPAC name of (1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate (CID 171798596) is (1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for (1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for (1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate is CC(C)c1cnn2c(NC3CCN(C(=O)OC4CN(C(=O)OCc5ccccc5)C4)CC3)cc(Cl)nc12.
What is the InChIKey of (1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate?
The InChIKey is CHULZWSECJHLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-17(2)21-13-28-33-23(12-22(27)30-24(21)33)29-19-8-10-31(11-9-19)26(35)37-20-14-32(15-20)25(34)36-16-18-6-4-3-5-7-18/h3-7,12-13,17,19-20,29H,8-11,14-16H2,1-2H3.
What are the key properties of (1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate?
(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate has a molecular weight of 527.03 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).