tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate

C20H24ClN7O2 — CID 169291391

IUPACtert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ncc(Cl)c(-c3ccn4nccc4n3)n2)C1
InChIInChI=1S/C20H24ClN7O2/c1-20(2,3)30-19(29)25-13-5-4-12(10-13)24-18-22-11-14(21)17(27-18)15-7-9-28-16(26-15)6-8-23-28/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,29)(H,22,24,27)/t12-,13-/m0/s1
InChIKeyPPWKYJWZQYHWCI-STQMWFEESA-N
MW429.91 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate

tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate (PubChem CID 169291391) has the molecular formula C20H24ClN7O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate
PubChem CID169291391
Molecular FormulaC20H24ClN7O2
Molecular Weight429.91 g/mol
Exact Mass429.17
IUPAC Nametert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ncc(Cl)c(-c3ccn4nccc4n3)n2)C1
InChIInChI=1S/C20H24ClN7O2/c1-20(2,3)30-19(29)25-13-5-4-12(10-13)24-18-22-11-14(21)17(27-18)15-7-9-28-16(26-15)6-8-23-28/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,29)(H,22,24,27)/t12-,13-/m0/s1
InChIKeyPPWKYJWZQYHWCI-STQMWFEESA-N
XLogP3.70
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 118034030
tert-butyl N-[(1R,3S)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclopentane-1,3-diamine;hydrochloride
CID 160585525
tert-butyl N-[(1R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;(1R)-3-N-[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 161234439
tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 123379908
tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 171767267
tert-butyl N-[(1R,3R)-3-[(5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502731
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
(1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride
CID 159633242
tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 178129219
tert-butyl N-[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]carbamate
CID 178169270
tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
CID 171746136
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 118034097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate (CID 169291391) is tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ncc(Cl)c(-c3ccn4nccc4n3)n2)C1.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate?
The InChIKey is PPWKYJWZQYHWCI-STQMWFEESA-N. The full InChI is InChI=1S/C20H24ClN7O2/c1-20(2,3)30-19(29)25-13-5-4-12(10-13)24-18-22-11-14(21)17(27-18)15-7-9-28-16(26-15)6-8-23-28/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,29)(H,22,24,27)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate has a molecular weight of 429.91 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate is sourced from PubChem (CID 169291391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).