tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate

C24H35N5O2S — CID 171409759

IUPACtert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate
SMILESCSc1cnn2c(N[C@H]3CC[C@H](NC(=O)OC(C)(C)C)C3)cc(C(C3CC3)C3CC3)nc12
InChIInChI=1S/C24H35N5O2S/c1-24(2,3)31-23(30)27-17-10-9-16(11-17)26-20-12-18(21(14-5-6-14)15-7-8-15)28-22-19(32-4)13-25-29(20)22/h12-17,21,26H,5-11H2,1-4H3,(H,27,30)/t16-,17-/m0/s1
InChIKeyBTJGOBWMWFJWGH-IRXDYDNUSA-N
MW457.64 g/mol
LogP5.21
Rot. Bonds7

About tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate

tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate (PubChem CID 171409759) has the molecular formula C24H35N5O2S and a molecular weight of 457.64 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate
PubChem CID171409759
Molecular FormulaC24H35N5O2S
Molecular Weight457.64 g/mol
Exact Mass457.25
IUPAC Nametert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate
SMILESCSc1cnn2c(N[C@H]3CC[C@H](NC(=O)OC(C)(C)C)C3)cc(C(C3CC3)C3CC3)nc12
InChIInChI=1S/C24H35N5O2S/c1-24(2,3)31-23(30)27-17-10-9-16(11-17)26-20-12-18(21(14-5-6-14)15-7-8-15)28-22-19(32-4)13-25-29(20)22/h12-17,21,26H,5-11H2,1-4H3,(H,27,30)/t16-,17-/m0/s1
InChIKeyBTJGOBWMWFJWGH-IRXDYDNUSA-N
XLogP5.21
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(1S,3S)-3-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502762
tert-butyl N-[(1R,3R)-3-[(5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502731
tert-butyl N-[(1S,3S)-3-[(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 163835654
tert-butyl N-[(1S,3S)-3-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 163968846
tert-butyl N-[4-[(5-butan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexyl]carbamate
CID 146502802
tert-butyl N-[3-(2-propan-2-ylanilino)cyclopentyl]carbamate
CID 103719611
tert-butyl N-[(1S,3S)-3-[(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate;sulfane;trans-(1S,3S)-3-N-(5-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
CID 160739368
tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 171767267
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
tert-butyl N-[3-[(1-methylpyrazole-3-carbonyl)amino]cyclopentyl]carbamate
CID 169248595
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate (CID 171409759) is tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate is CSc1cnn2c(N[C@H]3CC[C@H](NC(=O)OC(C)(C)C)C3)cc(C(C3CC3)C3CC3)nc12.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate?
The InChIKey is BTJGOBWMWFJWGH-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H35N5O2S/c1-24(2,3)31-23(30)27-17-10-9-16(11-17)26-20-12-18(21(14-5-6-14)15-7-8-15)28-22-19(32-4)13-25-29(20)22/h12-17,21,26H,5-11H2,1-4H3,(H,27,30)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate has a molecular weight of 457.64 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[[5-(dicyclopropylmethyl)-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 171409759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).