4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

C25H33N5OS — CID 24995302

IUPAC4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
InChIInChI=1S/C25H33N5OS/c1-29-8-2-3-23(29)25-28-22(16-32-25)21-15-27-24-20(21)13-18(14-26-24)17-4-6-19(7-5-17)30-9-11-31-12-10-30/h13-17,19,23H,2-12H2,1H3,(H,26,27)
InChIKeyBTMHLHUBDCIXGJ-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.81
Rot. Bonds4

About 4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (PubChem CID 24995302) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is 4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
PubChem CID24995302
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC Name4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
InChIInChI=1S/C25H33N5OS/c1-29-8-2-3-23(29)25-28-22(16-32-25)21-15-27-24-20(21)13-18(14-26-24)17-4-6-19(7-5-17)30-9-11-31-12-10-30/h13-17,19,23H,2-12H2,1H3,(H,26,27)
InChIKeyBTMHLHUBDCIXGJ-UHFFFAOYSA-N
XLogP4.81
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The IUPAC name of 4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (CID 24995302) is 4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The canonical SMILES for 4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.
What is the InChIKey of 4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The InChIKey is BTMHLHUBDCIXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-29-8-2-3-23(29)25-28-22(16-32-25)21-15-27-24-20(21)13-18(14-26-24)17-4-6-19(7-5-17)30-9-11-31-12-10-30/h13-17,19,23H,2-12H2,1H3,(H,26,27).
What are the key properties of 4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine has a molecular weight of 451.64 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is sourced from PubChem (CID 24995302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).