6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

C26H29ClN6 — CID 87191435

IUPAC6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESCC(C)CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)cc2)CC1
InChIInChI=1S/C26H29ClN6/c1-18(2)17-32-10-12-33(13-11-32)21-7-5-20(6-8-21)30-25-15-19(14-24(27)31-25)23-16-29-26-22(23)4-3-9-28-26/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyBNTFUNUVTJFBPB-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.80
Rot. Bonds6

About 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (PubChem CID 87191435) has the molecular formula C26H29ClN6 and a molecular weight of 461.01 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
PubChem CID87191435
Molecular FormulaC26H29ClN6
Molecular Weight461.01 g/mol
Exact Mass460.21
IUPAC Name6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESCC(C)CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)cc2)CC1
InChIInChI=1S/C26H29ClN6/c1-18(2)17-32-10-12-33(13-11-32)21-7-5-20(6-8-21)30-25-15-19(14-24(27)31-25)23-16-29-26-22(23)4-3-9-28-26/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyBNTFUNUVTJFBPB-UHFFFAOYSA-N
XLogP5.80
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pexidartinib
CID 25151352
L-745870
CID 5311200
4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-amine
CID 17751819
Pexidartinib Hydrochloride
CID 73053710
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757
6-Chloro-N-Cyclohexyl-4-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyridin-2-Amine
CID 49843482
1-(4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methanamine
CID 11696113
1-(4-(4-chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methanamine
CID 24762195
Aloisine B
CID 6538793
7-butyl-6-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538794
Spiro(3H-indole-3,4'-piperidine), 5-chloro-1,2-dihydro-1-(1H-pyrrolo(2,3-d)pyrimidin-4-yl)-
CID 11702853

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (CID 87191435) is 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is CC(C)CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)cc2)CC1.
What is the InChIKey of 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The InChIKey is BNTFUNUVTJFBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6/c1-18(2)17-32-10-12-33(13-11-32)21-7-5-20(6-8-21)30-25-15-19(14-24(27)31-25)23-16-29-26-22(23)4-3-9-28-26/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine has a molecular weight of 461.01 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is sourced from PubChem (CID 87191435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).