1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate

C33H36Br2N10O2 — CID 157419239

IUPAC1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate
SMILESCN(C)c1cccc(N(C(=O)OC(C)(C)C)c2ccnc3c(Br)cnn23)c1.CN(C)c1cccc(Nc2ccnc3c(Br)cnn23)c1
InChIInChI=1S/C19H22BrN5O2.C14H14BrN5/c1-19(2,3)27-18(26)24(14-8-6-7-13(11-14)23(4)5)16-9-10-21-17-15(20)12-22-25(16)17;1-19(2)11-5-3-4-10(8-11)18-13-6-7-16-14-12(15)9-17-20(13)14/h6-12H,1-5H3;3-9,18H,1-2H3
InChIKeyBPFDYZGOPYBERK-UHFFFAOYSA-N
MW764.53 g/mol
LogP7.93
Rot. Bonds6

About 1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate

1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate (PubChem CID 157419239) has the molecular formula C33H36Br2N10O2 and a molecular weight of 764.53 g/mol. Its IUPAC name is 1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate.

Molecular Properties

Compound Name1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate
PubChem CID157419239
Molecular FormulaC33H36Br2N10O2
Molecular Weight764.53 g/mol
Exact Mass762.14
IUPAC Name1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate
SMILESCN(C)c1cccc(N(C(=O)OC(C)(C)C)c2ccnc3c(Br)cnn23)c1.CN(C)c1cccc(Nc2ccnc3c(Br)cnn23)c1
InChIInChI=1S/C19H22BrN5O2.C14H14BrN5/c1-19(2,3)27-18(26)24(14-8-6-7-13(11-14)23(4)5)16-9-10-21-17-15(20)12-22-25(16)17;1-19(2)11-5-3-4-10(8-11)18-13-6-7-16-14-12(15)9-17-20(13)14/h6-12H,1-5H3;3-9,18H,1-2H3
InChIKeyBPFDYZGOPYBERK-UHFFFAOYSA-N
XLogP7.93
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.53
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate?
The IUPAC name of 1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate (CID 157419239) is 1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate.
What is the SMILES notation for 1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate?
The canonical SMILES for 1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate is CN(C)c1cccc(N(C(=O)OC(C)(C)C)c2ccnc3c(Br)cnn23)c1.CN(C)c1cccc(Nc2ccnc3c(Br)cnn23)c1.
What is the InChIKey of 1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate?
The InChIKey is BPFDYZGOPYBERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2.C14H14BrN5/c1-19(2,3)27-18(26)24(14-8-6-7-13(11-14)23(4)5)16-9-10-21-17-15(20)12-22-25(16)17;1-19(2)11-5-3-4-10(8-11)18-13-6-7-16-14-12(15)9-17-20(13)14/h6-12H,1-5H3;3-9,18H,1-2H3.
What are the key properties of 1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate?
1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate has a molecular weight of 764.53 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-3-N,3-N-dimethylbenzene-1,3-diamine;tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(dimethylamino)phenyl]carbamate is sourced from PubChem (CID 157419239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).