3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine

C22H30N6 — CID 68898428

IUPAC3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine
SMILESCC(CCN)c1ncnc2[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)cc12
InChIInChI=1S/C22H30N6/c1-16(7-8-23)21-19-13-20(26-22(19)25-15-24-21)18-5-3-17(4-6-18)14-28-11-9-27(2)10-12-28/h3-6,13,15-16H,7-12,14,23H2,1-2H3,(H,24,25,26)
InChIKeyFXSHAAQGBGPQGY-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.82
Rot. Bonds6

About 3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine

3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine (PubChem CID 68898428) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine.

Molecular Properties

Compound Name3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine
PubChem CID68898428
Molecular FormulaC22H30N6
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC Name3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine
SMILESCC(CCN)c1ncnc2[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)cc12
InChIInChI=1S/C22H30N6/c1-16(7-8-23)21-19-13-20(26-22(19)25-15-24-21)18-5-3-17(4-6-18)14-28-11-9-27(2)10-12-28/h3-6,13,15-16H,7-12,14,23H2,1-2H3,(H,24,25,26)
InChIKeyFXSHAAQGBGPQGY-UHFFFAOYSA-N
XLogP2.82
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine?
The IUPAC name of 3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine (CID 68898428) is 3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine.
What is the SMILES notation for 3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine?
The canonical SMILES for 3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine is CC(CCN)c1ncnc2[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)cc12.
What is the InChIKey of 3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine?
The InChIKey is FXSHAAQGBGPQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6/c1-16(7-8-23)21-19-13-20(26-22(19)25-15-24-21)18-5-3-17(4-6-18)14-28-11-9-27(2)10-12-28/h3-6,13,15-16H,7-12,14,23H2,1-2H3,(H,24,25,26).
What are the key properties of 3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine?
3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine has a molecular weight of 378.52 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]butan-1-amine is sourced from PubChem (CID 68898428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).