N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine

C27H33N5 — CID 69159546

IUPACN-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine
SMILESCc1cccc(CNC2=CN(c3ccc(CN4CCN(C)CC4)cc3)Cc3[nH]ccc32)c1
InChIInChI=1S/C27H33N5/c1-21-4-3-5-23(16-21)17-29-27-20-32(19-26-25(27)10-11-28-26)24-8-6-22(7-9-24)18-31-14-12-30(2)13-15-31/h3-11,16,20,28-29H,12-15,17-19H2,1-2H3
InChIKeyAYGNVTRUUXBSQD-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.18
Rot. Bonds6

About N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine

N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine (PubChem CID 69159546) has the molecular formula C27H33N5 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine
PubChem CID69159546
Molecular FormulaC27H33N5
Molecular Weight427.60 g/mol
Exact Mass427.27
IUPAC NameN-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine
SMILESCc1cccc(CNC2=CN(c3ccc(CN4CCN(C)CC4)cc3)Cc3[nH]ccc32)c1
InChIInChI=1S/C27H33N5/c1-21-4-3-5-23(16-21)17-29-27-20-32(19-26-25(27)10-11-28-26)24-8-6-22(7-9-24)18-31-14-12-30(2)13-15-31/h3-11,16,20,28-29H,12-15,17-19H2,1-2H3
InChIKeyAYGNVTRUUXBSQD-UHFFFAOYSA-N
XLogP4.18
TPSA37.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine?
The IUPAC name of N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine (CID 69159546) is N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine is Cc1cccc(CNC2=CN(c3ccc(CN4CCN(C)CC4)cc3)Cc3[nH]ccc32)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine?
The InChIKey is AYGNVTRUUXBSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5/c1-21-4-3-5-23(16-21)17-29-27-20-32(19-26-25(27)10-11-28-26)24-8-6-22(7-9-24)18-31-14-12-30(2)13-15-31/h3-11,16,20,28-29H,12-15,17-19H2,1-2H3.
What are the key properties of N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine?
N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine has a molecular weight of 427.60 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine is sourced from PubChem (CID 69159546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).