4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide

C22H30Br2N8 — CID 143149417

IUPAC4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(N)ncnc1N1CCN(c2cc(Br)cc(NCCN3CCCC3)c2C)CC1
InChIInChI=1S/C22H30Br2N8/c1-15-17(27-4-7-30-5-2-3-6-30)12-16(23)13-18(15)31-8-10-32(11-9-31)22-19(20(24)25)21(26)28-14-29-22/h12-14,25,27H,2-11H2,1H3,(H2,26,28,29)/b25-20-
InChIKeyJVULDUKTBSOMCN-QQTULTPQSA-N
MW566.35 g/mol
LogP3.68
Rot. Bonds7

About 4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide

4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide (PubChem CID 143149417) has the molecular formula C22H30Br2N8 and a molecular weight of 566.35 g/mol. Its IUPAC name is 4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide.

Molecular Properties

Compound Name4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
PubChem CID143149417
Molecular FormulaC22H30Br2N8
Molecular Weight566.35 g/mol
Exact Mass564.10
IUPAC Name4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(N)ncnc1N1CCN(c2cc(Br)cc(NCCN3CCCC3)c2C)CC1
InChIInChI=1S/C22H30Br2N8/c1-15-17(27-4-7-30-5-2-3-6-30)12-16(23)13-18(15)31-8-10-32(11-9-31)22-19(20(24)25)21(26)28-14-29-22/h12-14,25,27H,2-11H2,1H3,(H2,26,28,29)/b25-20-
InChIKeyJVULDUKTBSOMCN-QQTULTPQSA-N
XLogP3.68
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.35
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
The IUPAC name of 4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide (CID 143149417) is 4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide.
What is the SMILES notation for 4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
The canonical SMILES for 4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide is [H]/N=C(\Br)c1c(N)ncnc1N1CCN(c2cc(Br)cc(NCCN3CCCC3)c2C)CC1.
What is the InChIKey of 4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
The InChIKey is JVULDUKTBSOMCN-QQTULTPQSA-N. The full InChI is InChI=1S/C22H30Br2N8/c1-15-17(27-4-7-30-5-2-3-6-30)12-16(23)13-18(15)31-8-10-32(11-9-31)22-19(20(24)25)21(26)28-14-29-22/h12-14,25,27H,2-11H2,1H3,(H2,26,28,29)/b25-20-.
What are the key properties of 4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide has a molecular weight of 566.35 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide is sourced from PubChem (CID 143149417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).