N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine

C27H46BrN5O2 — CID 123363216

IUPACN-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESCCC(OCCN(CCCN1CCCC1)CCOc1ccn2ncc(Br)c2n1)C(CC)C(C)(C)C
InChIInChI=1S/C27H46BrN5O2/c1-6-22(27(3,4)5)24(7-2)34-19-17-32(15-10-14-31-12-8-9-13-31)18-20-35-25-11-16-33-26(30-25)23(28)21-29-33/h11,16,21-22,24H,6-10,12-15,17-20H2,1-5H3
InChIKeyKHSFYFUREVWJNJ-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.53
Rot. Bonds15

About N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine

N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 123363216) has the molecular formula C27H46BrN5O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID123363216
Molecular FormulaC27H46BrN5O2
Molecular Weight552.60 g/mol
Exact Mass551.28
IUPAC NameN-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESCCC(OCCN(CCCN1CCCC1)CCOc1ccn2ncc(Br)c2n1)C(CC)C(C)(C)C
InChIInChI=1S/C27H46BrN5O2/c1-6-22(27(3,4)5)24(7-2)34-19-17-32(15-10-14-31-12-8-9-13-31)18-20-35-25-11-16-33-26(30-25)23(28)21-29-33/h11,16,21-22,24H,6-10,12-15,17-20H2,1-5H3
InChIKeyKHSFYFUREVWJNJ-UHFFFAOYSA-N
XLogP5.53
TPSA55.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 123363216) is N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine is CCC(OCCN(CCCN1CCCC1)CCOc1ccn2ncc(Br)c2n1)C(CC)C(C)(C)C.
What is the InChIKey of N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is KHSFYFUREVWJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46BrN5O2/c1-6-22(27(3,4)5)24(7-2)34-19-17-32(15-10-14-31-12-8-9-13-31)18-20-35-25-11-16-33-26(30-25)23(28)21-29-33/h11,16,21-22,24H,6-10,12-15,17-20H2,1-5H3.
What are the key properties of N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 552.60 g/mol, XLogP of 5.53, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-(4-ethyl-5,5-dimethylhexan-3-yl)oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 123363216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).