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'}

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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).