4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine

C31H35N9O3S — CID 163273377

IUPAC4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine
SMILESCOCCN1C[C@H]2C[C@@H]1CN2c1nc2c(N3CCOCC3)nc(-n3ncc4c(C)nc(-c5cnccc5OC)cc43)cc2s1
InChIInChI=1S/C31H35N9O3S/c1-19-22-16-33-40(25(22)13-24(34-19)23-15-32-5-4-26(23)42-3)28-14-27-29(30(35-28)37-7-10-43-11-8-37)36-31(44-27)39-18-20-12-21(39)17-38(20)6-9-41-2/h4-5,13-16,20-21H,6-12,17-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyQPYLBGPOCQFRBO-NHCUHLMSSA-N
MW613.75 g/mol
LogP3.55
Rot. Bonds8

About 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine

4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine (PubChem CID 163273377) has the molecular formula C31H35N9O3S and a molecular weight of 613.75 g/mol. Its IUPAC name is 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine
PubChem CID163273377
Molecular FormulaC31H35N9O3S
Molecular Weight613.75 g/mol
Exact Mass613.26
IUPAC Name4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine
SMILESCOCCN1C[C@H]2C[C@@H]1CN2c1nc2c(N3CCOCC3)nc(-n3ncc4c(C)nc(-c5cnccc5OC)cc43)cc2s1
InChIInChI=1S/C31H35N9O3S/c1-19-22-16-33-40(25(22)13-24(34-19)23-15-32-5-4-26(23)42-3)28-14-27-29(30(35-28)37-7-10-43-11-8-37)36-31(44-27)39-18-20-12-21(39)17-38(20)6-9-41-2/h4-5,13-16,20-21H,6-12,17-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyQPYLBGPOCQFRBO-NHCUHLMSSA-N
XLogP3.55
TPSA106.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine?
The IUPAC name of 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine (CID 163273377) is 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine.
What is the SMILES notation for 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine?
The canonical SMILES for 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine is COCCN1C[C@H]2C[C@@H]1CN2c1nc2c(N3CCOCC3)nc(-n3ncc4c(C)nc(-c5cnccc5OC)cc43)cc2s1.
What is the InChIKey of 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine?
The InChIKey is QPYLBGPOCQFRBO-NHCUHLMSSA-N. The full InChI is InChI=1S/C31H35N9O3S/c1-19-22-16-33-40(25(22)13-24(34-19)23-15-32-5-4-26(23)42-3)28-14-27-29(30(35-28)37-7-10-43-11-8-37)36-31(44-27)39-18-20-12-21(39)17-38(20)6-9-41-2/h4-5,13-16,20-21H,6-12,17-18H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine?
4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine has a molecular weight of 613.75 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]morpholine is sourced from PubChem (CID 163273377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).