4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine

C25H36N6O — CID 54761040

IUPAC4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine
SMILESCN1CCN(c2ccc(-c3ncc4c(n3)N(CCCCN3CCOCC3)CC4)cc2)CC1
InChIInChI=1S/C25H36N6O/c1-28-12-14-30(15-13-28)23-6-4-21(5-7-23)24-26-20-22-8-11-31(25(22)27-24)10-3-2-9-29-16-18-32-19-17-29/h4-7,20H,2-3,8-19H2,1H3
InChIKeyGFNQQPOAGBARDG-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.37
Rot. Bonds7

About 4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine

4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine (PubChem CID 54761040) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine.

Molecular Properties

Compound Name4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine
PubChem CID54761040
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine
SMILESCN1CCN(c2ccc(-c3ncc4c(n3)N(CCCCN3CCOCC3)CC4)cc2)CC1
InChIInChI=1S/C25H36N6O/c1-28-12-14-30(15-13-28)23-6-4-21(5-7-23)24-26-20-22-8-11-31(25(22)27-24)10-3-2-9-29-16-18-32-19-17-29/h4-7,20H,2-3,8-19H2,1H3
InChIKeyGFNQQPOAGBARDG-UHFFFAOYSA-N
XLogP2.37
TPSA47.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine?
The IUPAC name of 4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine (CID 54761040) is 4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine.
What is the SMILES notation for 4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine?
The canonical SMILES for 4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine is CN1CCN(c2ccc(-c3ncc4c(n3)N(CCCCN3CCOCC3)CC4)cc2)CC1.
What is the InChIKey of 4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine?
The InChIKey is GFNQQPOAGBARDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-28-12-14-30(15-13-28)23-6-4-21(5-7-23)24-26-20-22-8-11-31(25(22)27-24)10-3-2-9-29-16-18-32-19-17-29/h4-7,20H,2-3,8-19H2,1H3.
What are the key properties of 4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine?
4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine has a molecular weight of 436.60 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]butyl]morpholine is sourced from PubChem (CID 54761040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).