6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C23H27BrN6 — CID 70214020

IUPAC6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCC(CCC)NCc1nc2c(-c3cnc4ccccc4c3)cnn2c(N)c1Br
InChIInChI=1S/C23H27BrN6/c1-3-7-17(8-4-2)26-14-20-21(24)22(25)30-23(29-20)18(13-28-30)16-11-15-9-5-6-10-19(15)27-12-16/h5-6,9-13,17,26H,3-4,7-8,14,25H2,1-2H3
InChIKeyPJGJTJJURWEGSS-UHFFFAOYSA-N
MW467.42 g/mol
LogP5.35
Rot. Bonds8

About 6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70214020) has the molecular formula C23H27BrN6 and a molecular weight of 467.42 g/mol. Its IUPAC name is 6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70214020
Molecular FormulaC23H27BrN6
Molecular Weight467.42 g/mol
Exact Mass466.15
IUPAC Name6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCC(CCC)NCc1nc2c(-c3cnc4ccccc4c3)cnn2c(N)c1Br
InChIInChI=1S/C23H27BrN6/c1-3-7-17(8-4-2)26-14-20-21(24)22(25)30-23(29-20)18(13-28-30)16-11-15-9-5-6-10-19(15)27-12-16/h5-6,9-13,17,26H,3-4,7-8,14,25H2,1-2H3
InChIKeyPJGJTJJURWEGSS-UHFFFAOYSA-N
XLogP5.35
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 70214020) is 6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CCCC(CCC)NCc1nc2c(-c3cnc4ccccc4c3)cnn2c(N)c1Br.
What is the InChIKey of 6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PJGJTJJURWEGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN6/c1-3-7-17(8-4-2)26-14-20-21(24)22(25)30-23(29-20)18(13-28-30)16-11-15-9-5-6-10-19(15)27-12-16/h5-6,9-13,17,26H,3-4,7-8,14,25H2,1-2H3.
What are the key properties of 6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 467.42 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70214020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).