tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate

C24H33N7O2 — CID 122596912

IUPACtert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate
SMILESCCc1cnn2c(Nc3cccc(N)c3)cc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C24H33N7O2/c1-5-16-14-26-31-21(27-18-9-6-8-17(25)12-18)13-20(29-22(16)31)30-11-7-10-19(15-30)28-23(32)33-24(2,3)4/h6,8-9,12-14,19,27H,5,7,10-11,15,25H2,1-4H3,(H,28,32)
InChIKeyWVMVCKRGVYWMJQ-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate (PubChem CID 122596912) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate
PubChem CID122596912
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Nametert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate
SMILESCCc1cnn2c(Nc3cccc(N)c3)cc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C24H33N7O2/c1-5-16-14-26-31-21(27-18-9-6-8-17(25)12-18)13-20(29-22(16)31)30-11-7-10-19(15-30)28-23(32)33-24(2,3)4/h6,8-9,12-14,19,27H,5,7,10-11,15,25H2,1-4H3,(H,28,32)
InChIKeyWVMVCKRGVYWMJQ-UHFFFAOYSA-N
XLogP4.11
TPSA109.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 58972277
tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 58972364
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate
CID 155682292
tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate
CID 86707103
tert-butyl N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 137310018
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 159331367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate (CID 122596912) is tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate is CCc1cnn2c(Nc3cccc(N)c3)cc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate?
The InChIKey is WVMVCKRGVYWMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-5-16-14-26-31-21(27-18-9-6-8-17(25)12-18)13-20(29-22(16)31)30-11-7-10-19(15-30)28-23(32)33-24(2,3)4/h6,8-9,12-14,19,27H,5,7,10-11,15,25H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate has a molecular weight of 451.58 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 122596912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).