5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine

C21H31BrN6O3 — CID 175606593

IUPAC5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCOCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(Br)cn1
InChIInChI=1S/C21H31BrN6O3/c1-29-9-2-10-31-20-19(25-21-23-13-16(22)14-24-21)15-28(26-20)18-5-3-17(4-6-18)27-7-11-30-12-8-27/h13-15,17-18H,2-12H2,1H3,(H,23,24,25)
InChIKeyYVHSDWZNTDWMBJ-UHFFFAOYSA-N
MW495.42 g/mol
LogP3.41
Rot. Bonds9

About 5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine

5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 175606593) has the molecular formula C21H31BrN6O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID175606593
Molecular FormulaC21H31BrN6O3
Molecular Weight495.42 g/mol
Exact Mass494.16
IUPAC Name5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCOCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(Br)cn1
InChIInChI=1S/C21H31BrN6O3/c1-29-9-2-10-31-20-19(25-21-23-13-16(22)14-24-21)15-28(26-20)18-5-3-17(4-6-18)27-7-11-30-12-8-27/h13-15,17-18H,2-12H2,1H3,(H,23,24,25)
InChIKeyYVHSDWZNTDWMBJ-UHFFFAOYSA-N
XLogP3.41
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile
CID 175916836
4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146446544
4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146446668
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
CID 146445620
5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
CID 146446445
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
CID 146445877
4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 166761589
4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146446344
4-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxy-2-methylbutan-2-ol
CID 146445829
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(trifluoromethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
CID 146446332
1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol
CID 146446096
5-[4-chloro-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyrazol-1-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine
CID 146446090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine (CID 175606593) is 5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine is COCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is YVHSDWZNTDWMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN6O3/c1-29-9-2-10-31-20-19(25-21-23-13-16(22)14-24-21)15-28(26-20)18-5-3-17(4-6-18)27-7-11-30-12-8-27/h13-15,17-18H,2-12H2,1H3,(H,23,24,25).
What are the key properties of 5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 495.42 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 175606593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).