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

C25H36N6O — CID 54761217

IUPAC4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine
SMILESCc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCCN1CCOCC1
InChIInChI=1S/C25H36N6O/c1-20-23-8-11-31(10-3-9-29-16-18-32-19-17-29)25(23)27-24(26-20)21-4-6-22(7-5-21)30-14-12-28(2)13-15-30/h4-7H,3,8-19H2,1-2H3
InChIKeyXBHZUFUHBXUHQT-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.29
Rot. Bonds6

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

4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine (PubChem CID 54761217) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine
PubChem CID54761217
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine
SMILESCc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCCN1CCOCC1
InChIInChI=1S/C25H36N6O/c1-20-23-8-11-31(10-3-9-29-16-18-32-19-17-29)25(23)27-24(26-20)21-4-6-22(7-5-21)30-14-12-28(2)13-15-30/h4-7H,3,8-19H2,1-2H3
InChIKeyXBHZUFUHBXUHQT-UHFFFAOYSA-N
XLogP2.29
TPSA47.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine?
The IUPAC name of 4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine (CID 54761217) is 4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine is Cc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCCN1CCOCC1.
What is the InChIKey of 4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine?
The InChIKey is XBHZUFUHBXUHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-20-23-8-11-31(10-3-9-29-16-18-32-19-17-29)25(23)27-24(26-20)21-4-6-22(7-5-21)30-14-12-28(2)13-15-30/h4-7H,3,8-19H2,1-2H3.
What are the key properties of 4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine?
4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine has a molecular weight of 436.60 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine is sourced from PubChem (CID 54761217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).