(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine

C14H22BrN5 — CID 167789562

IUPAC(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine
SMILESCCCN(CC)C[C@H](C)Nc1ccn2ncc(Br)c2n1
InChIInChI=1S/C14H22BrN5/c1-4-7-19(5-2)10-11(3)17-13-6-8-20-14(18-13)12(15)9-16-20/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyKTHQAGWXWBYTOW-NSHDSACASA-N
MW340.27 g/mol
LogP3.02
Rot. Bonds7

About (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine

(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine (PubChem CID 167789562) has the molecular formula C14H22BrN5 and a molecular weight of 340.27 g/mol. Its IUPAC name is (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine
PubChem CID167789562
Molecular FormulaC14H22BrN5
Molecular Weight340.27 g/mol
Exact Mass339.11
IUPAC Name(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine
SMILESCCCN(CC)C[C@H](C)Nc1ccn2ncc(Br)c2n1
InChIInChI=1S/C14H22BrN5/c1-4-7-19(5-2)10-11(3)17-13-6-8-20-14(18-13)12(15)9-16-20/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyKTHQAGWXWBYTOW-NSHDSACASA-N
XLogP3.02
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine?
The IUPAC name of (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine (CID 167789562) is (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine?
The canonical SMILES for (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine is CCCN(CC)C[C@H](C)Nc1ccn2ncc(Br)c2n1.
What is the InChIKey of (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine?
The InChIKey is KTHQAGWXWBYTOW-NSHDSACASA-N. The full InChI is InChI=1S/C14H22BrN5/c1-4-7-19(5-2)10-11(3)17-13-6-8-20-14(18-13)12(15)9-16-20/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine?
(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine has a molecular weight of 340.27 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-ethyl-1-N-propylpropane-1,2-diamine is sourced from PubChem (CID 167789562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).