4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline

C22H32N6O2 — CID 138541974

IUPAC4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
SMILESCOc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)c(N)cc1-c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C22H32N6O2/c1-15-13-28(14-16(2)26(15)3)20-10-21(29-4)18(9-19(20)23)17-11-24-22(25-12-17)27-5-7-30-8-6-27/h9-12,15-16H,5-8,13-14,23H2,1-4H3/t15-,16+
InChIKeyCFZPNTLYIHKTKL-IYBDPMFKSA-N
MW412.54 g/mol
LogP2.10
Rot. Bonds4

About 4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline

4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline (PubChem CID 138541974) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline.

Molecular Properties

Compound Name4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
PubChem CID138541974
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
SMILESCOc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)c(N)cc1-c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C22H32N6O2/c1-15-13-28(14-16(2)26(15)3)20-10-21(29-4)18(9-19(20)23)17-11-24-22(25-12-17)27-5-7-30-8-6-27/h9-12,15-16H,5-8,13-14,23H2,1-4H3/t15-,16+
InChIKeyCFZPNTLYIHKTKL-IYBDPMFKSA-N
XLogP2.10
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 138541975
4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 137377451
4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
CID 138542397
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide
CID 137377064
2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
CID 137376970
[1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate
CID 138542455
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 138551314
3-ethyl-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 138551535
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide
CID 164607870
4-[5-(5-methoxy-2-piperazin-1-ylphenyl)pyrimidin-2-yl]morpholine
CID 91059537
5-methoxy-4-methyl-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]pyrimidine
CID 163368076
5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 137377077

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline?
The IUPAC name of 4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline (CID 138541974) is 4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline.
What is the SMILES notation for 4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline?
The canonical SMILES for 4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline is COc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)c(N)cc1-c1cnc(N2CCOCC2)nc1.
What is the InChIKey of 4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline?
The InChIKey is CFZPNTLYIHKTKL-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-15-13-28(14-16(2)26(15)3)20-10-21(29-4)18(9-19(20)23)17-11-24-22(25-12-17)27-5-7-30-8-6-27/h9-12,15-16H,5-8,13-14,23H2,1-4H3/t15-,16+.
What are the key properties of 4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline?
4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline has a molecular weight of 412.54 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline is sourced from PubChem (CID 138541974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).