pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C31H31N7O2S — CID 25261049

IUPACpyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1cccnc1)N1CCc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2C1
InChIInChI=1S/C31H31N7O2S/c39-30(21-4-3-11-32-19-21)38-15-10-26-22(20-38)18-27(41-26)28-25-9-12-33-29(25)36-31(35-28)34-23-5-7-24(8-6-23)40-17-16-37-13-1-2-14-37/h3-9,11-12,18-19H,1-2,10,13-17,20H2,(H2,33,34,35,36)
InChIKeyGJRRMDIZWVDEQR-UHFFFAOYSA-N
MW565.70 g/mol
LogP5.50
Rot. Bonds8

About pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 25261049) has the molecular formula C31H31N7O2S and a molecular weight of 565.70 g/mol. Its IUPAC name is pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
PubChem CID25261049
Molecular FormulaC31H31N7O2S
Molecular Weight565.70 g/mol
Exact Mass565.23
IUPAC Namepyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1cccnc1)N1CCc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2C1
InChIInChI=1S/C31H31N7O2S/c39-30(21-4-3-11-32-19-21)38-15-10-26-22(20-38)18-27(41-26)28-25-9-12-33-29(25)36-31(35-28)34-23-5-7-24(8-6-23)40-17-16-37-13-1-2-14-37/h3-9,11-12,18-19H,1-2,10,13-17,20H2,(H2,33,34,35,36)
InChIKeyGJRRMDIZWVDEQR-UHFFFAOYSA-N
XLogP5.50
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 25261049) is pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is O=C(c1cccnc1)N1CCc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2C1.
What is the InChIKey of pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is GJRRMDIZWVDEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2S/c39-30(21-4-3-11-32-19-21)38-15-10-26-22(20-38)18-27(41-26)28-25-9-12-33-29(25)36-31(35-28)34-23-5-7-24(8-6-23)40-17-16-37-13-1-2-14-37/h3-9,11-12,18-19H,1-2,10,13-17,20H2,(H2,33,34,35,36).
What are the key properties of pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 565.70 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 25261049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).