7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C22H30N6O2 — CID 18792910

IUPAC7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cn(C3CCN(CCOCCN)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H30N6O2/c1-29-18-4-2-16(3-5-18)19-14-28(22-20(19)21(24)25-15-26-22)17-6-9-27(10-7-17)11-13-30-12-8-23/h2-5,14-15,17H,6-13,23H2,1H3,(H2,24,25,26)
InChIKeyHAGSHCZMPCBIBD-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.30
Rot. Bonds8

About 7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 18792910) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID18792910
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cn(C3CCN(CCOCCN)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H30N6O2/c1-29-18-4-2-16(3-5-18)19-14-28(22-20(19)21(24)25-15-26-22)17-6-9-27(10-7-17)11-13-30-12-8-23/h2-5,14-15,17H,6-13,23H2,1H3,(H2,24,25,26)
InChIKeyHAGSHCZMPCBIBD-UHFFFAOYSA-N
XLogP2.30
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanol
CID 121334799
4-[4-amino-7-[1-(2-hydroxyethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 18792918
tert-butyl N-[2-[2-[2-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 155437476
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
3-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 18792861
7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155558571
3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 58741125
1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59633608
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155529680
CID 156857237
CID 156857237
1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 18792858

Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 18792910) is 7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(-c2cn(C3CCN(CCOCCN)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HAGSHCZMPCBIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-29-18-4-2-16(3-5-18)19-14-28(22-20(19)21(24)25-15-26-22)17-6-9-27(10-7-17)11-13-30-12-8-23/h2-5,14-15,17H,6-13,23H2,1H3,(H2,24,25,26).
What are the key properties of 7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 410.52 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18792910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).