tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol

C34H48BrFN8O4 — CID 167462053

IUPACtert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol
SMILESCC(C)(C)OC(=O)N(CCCN(C[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)C1)c1cn[nH]c1Br)CCc1ccc(F)cc1.CC(C)(O)O
InChIInChI=1S/C31H40BrFN8O2.C3H8O2/c1-31(2,3)43-30(42)39(15-11-21-5-8-23(33)9-6-21)13-4-14-40(26-18-37-38-27(26)32)19-22-7-10-24(17-22)41-16-12-25-28(34)35-20-36-29(25)41;1-3(2,4)5/h5-6,8-9,12,16,18,20,22,24H,4,7,10-11,13-15,17,19H2,1-3H3,(H,37,38)(H2,34,35,36);4-5H,1-2H3/t22-,24+;/m1./s1
InChIKeyAPRKMCJMCWNAMQ-UTSIGBCTSA-N
MW731.71 g/mol
LogP6.06
Rot. Bonds11

About tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol

tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol (PubChem CID 167462053) has the molecular formula C34H48BrFN8O4 and a molecular weight of 731.71 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol
PubChem CID167462053
Molecular FormulaC34H48BrFN8O4
Molecular Weight731.71 g/mol
Exact Mass730.30
IUPAC Nametert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol
SMILESCC(C)(C)OC(=O)N(CCCN(C[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)C1)c1cn[nH]c1Br)CCc1ccc(F)cc1.CC(C)(O)O
InChIInChI=1S/C31H40BrFN8O2.C3H8O2/c1-31(2,3)43-30(42)39(15-11-21-5-8-23(33)9-6-21)13-4-14-40(26-18-37-38-27(26)32)19-22-7-10-24(17-22)41-16-12-25-28(34)35-20-36-29(25)41;1-3(2,4)5/h5-6,8-9,12,16,18,20,22,24H,4,7,10-11,13-15,17,19H2,1-3H3,(H,37,38)(H2,34,35,36);4-5H,1-2H3/t22-,24+;/m1./s1
InChIKeyAPRKMCJMCWNAMQ-UTSIGBCTSA-N
XLogP6.06
TPSA158.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.71
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol with MolForge

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Related Compounds

tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate
CID 167462054
tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol
CID 167461697
tert-butyl N-[[3-[4-amino-5-(2-iodophosphanylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol
CID 167461488
tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate
CID 170079340
7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
CID 142318317
7-[3-[2-(6-amino-3-pyridinyl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134417070
tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate
CID 156542902
tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol
CID 167461633
7-[3-(methylaminomethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123569823
N-[7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]imidazo[1,2-a]pyridin-2-yl]acetamide;propane-2,2-diol
CID 142318310
7-[3-[(4-chlorophenyl)methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 142419646
tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(3-phenoxyphenyl)ethyl]amino]propyl]carbamate
CID 167460960

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol?
The IUPAC name of tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol (CID 167462053) is tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol.
What is the SMILES notation for tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol?
The canonical SMILES for tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol is CC(C)(C)OC(=O)N(CCCN(C[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)C1)c1cn[nH]c1Br)CCc1ccc(F)cc1.CC(C)(O)O.
What is the InChIKey of tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol?
The InChIKey is APRKMCJMCWNAMQ-UTSIGBCTSA-N. The full InChI is InChI=1S/C31H40BrFN8O2.C3H8O2/c1-31(2,3)43-30(42)39(15-11-21-5-8-23(33)9-6-21)13-4-14-40(26-18-37-38-27(26)32)19-22-7-10-24(17-22)41-16-12-25-28(34)35-20-36-29(25)41;1-3(2,4)5/h5-6,8-9,12,16,18,20,22,24H,4,7,10-11,13-15,17,19H2,1-3H3,(H,37,38)(H2,34,35,36);4-5H,1-2H3/t22-,24+;/m1./s1.
What are the key properties of tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol?
tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol has a molecular weight of 731.71 g/mol, XLogP of 6.06, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;propane-2,2-diol is sourced from PubChem (CID 167462053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).