5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H33N7O — CID 152585031

IUPAC5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3cccc(N(C)C)c3)c12
InChIInChI=1S/C27H33N7O/c1-32(2)22-7-5-6-20(16-22)23-17-28-25-24(23)26(35-4)31-27(30-25)29-21-10-8-19(9-11-21)18-34-14-12-33(3)13-15-34/h5-11,16-17H,12-15,18H2,1-4H3,(H2,28,29,30,31)
InChIKeyYUGVQSDODGIURB-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.19
Rot. Bonds7

About 5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 152585031) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID152585031
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3cccc(N(C)C)c3)c12
InChIInChI=1S/C27H33N7O/c1-32(2)22-7-5-6-20(16-22)23-17-28-25-24(23)26(35-4)31-27(30-25)29-21-10-8-19(9-11-21)18-34-14-12-33(3)13-15-34/h5-11,16-17H,12-15,18H2,1-4H3,(H2,28,29,30,31)
InChIKeyYUGVQSDODGIURB-UHFFFAOYSA-N
XLogP4.19
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Plx-5622
CID 52936034
Cgp-77675
CID 5311381
4-((2-((4-Cyanophenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 57693582
Meriolin 3
CID 23727981
Meriolin 5
CID 23727982
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 139210950
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 139210951
Rwj-68354
CID 9819053
7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646630
N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl)-N4-butyl-N6-(2-methoxyphenethyl)-N4-methyl-1,3,5-triazine-2,4,6-triamine
CID 24767906
Meriolin 4
CID 24801697
N-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875107

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 152585031) is 5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3cccc(N(C)C)c3)c12.
What is the InChIKey of 5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is YUGVQSDODGIURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-32(2)22-7-5-6-20(16-22)23-17-28-25-24(23)26(35-4)31-27(30-25)29-21-10-8-19(9-11-21)18-34-14-12-33(3)13-15-34/h5-11,16-17H,12-15,18H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 471.61 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 152585031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).