tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate

C34H42ClN5O7S — CID 90293677

IUPACtert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN(C(=O)OC(C)(C)C)S(=O)(=O)CCCCl)c1ccn2ncc(-c3cccc(OCc4ccccc4)c3)c2n1
InChIInChI=1S/C34H42ClN5O7S/c1-33(2,3)46-31(41)38(19-20-40(32(42)47-34(4,5)6)48(43,44)21-11-17-35)29-16-18-39-30(37-29)28(23-36-39)26-14-10-15-27(22-26)45-24-25-12-8-7-9-13-25/h7-10,12-16,18,22-23H,11,17,19-21,24H2,1-6H3
InChIKeyMXTWOFKODLQIAI-UHFFFAOYSA-N
MW700.26 g/mol
LogP6.91
Rot. Bonds12

About tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate

tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate (PubChem CID 90293677) has the molecular formula C34H42ClN5O7S and a molecular weight of 700.26 g/mol. Its IUPAC name is tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate
PubChem CID90293677
Molecular FormulaC34H42ClN5O7S
Molecular Weight700.26 g/mol
Exact Mass699.25
IUPAC Nametert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN(C(=O)OC(C)(C)C)S(=O)(=O)CCCCl)c1ccn2ncc(-c3cccc(OCc4ccccc4)c3)c2n1
InChIInChI=1S/C34H42ClN5O7S/c1-33(2,3)46-31(41)38(19-20-40(32(42)47-34(4,5)6)48(43,44)21-11-17-35)29-16-18-39-30(37-29)28(23-36-39)26-14-10-15-27(22-26)45-24-25-12-8-7-9-13-25/h7-10,12-16,18,22-23H,11,17,19-21,24H2,1-6H3
InChIKeyMXTWOFKODLQIAI-UHFFFAOYSA-N
XLogP6.91
TPSA132.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.26
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate
CID 90293696
tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate
CID 90293695
(2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid
CID 90451156
methyl 3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-5-hydroxybenzoate
CID 90446933
ethyl 3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58628687
N-(2-tert-butylphenyl)-3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628603
tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 90296373
tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate
CID 90448235
tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate
CID 139434985
6-methyl-4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 171390969
4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 53229665
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate
CID 167478711

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate (CID 90293677) is tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCN(C(=O)OC(C)(C)C)S(=O)(=O)CCCCl)c1ccn2ncc(-c3cccc(OCc4ccccc4)c3)c2n1.
What is the InChIKey of tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate?
The InChIKey is MXTWOFKODLQIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN5O7S/c1-33(2,3)46-31(41)38(19-20-40(32(42)47-34(4,5)6)48(43,44)21-11-17-35)29-16-18-39-30(37-29)28(23-36-39)26-14-10-15-27(22-26)45-24-25-12-8-7-9-13-25/h7-10,12-16,18,22-23H,11,17,19-21,24H2,1-6H3.
What are the key properties of tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate?
tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate has a molecular weight of 700.26 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloropropylsulfonyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]carbamate is sourced from PubChem (CID 90293677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).