N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide

C31H27N7O3 — CID 162655895

IUPACN-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)ccc1OCCO
InChIInChI=1S/C31H27N7O3/c1-2-28(40)37-25-15-21(8-11-27(25)41-13-12-39)24-17-32-30-29(24)31(34-19-33-30)36-23-9-10-26-22(14-23)16-35-38(26)18-20-6-4-3-5-7-20/h2-11,14-17,19,39H,1,12-13,18H2,(H,37,40)(H2,32,33,34,36)
InChIKeyZVCRDGKVDBJYMB-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.26
Rot. Bonds10

About N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide

N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide (PubChem CID 162655895) has the molecular formula C31H27N7O3 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide
PubChem CID162655895
Molecular FormulaC31H27N7O3
Molecular Weight545.60 g/mol
Exact Mass545.22
IUPAC NameN-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)ccc1OCCO
InChIInChI=1S/C31H27N7O3/c1-2-28(40)37-25-15-21(8-11-27(25)41-13-12-39)24-17-32-30-29(24)31(34-19-33-30)36-23-9-10-26-22(14-23)16-35-38(26)18-20-6-4-3-5-7-20/h2-11,14-17,19,39H,1,12-13,18H2,(H,37,40)(H2,32,33,34,36)
InChIKeyZVCRDGKVDBJYMB-UHFFFAOYSA-N
XLogP5.26
TPSA129.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide (CID 162655895) is N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)ccc1OCCO.
What is the InChIKey of N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide?
The InChIKey is ZVCRDGKVDBJYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O3/c1-2-28(40)37-25-15-21(8-11-27(25)41-13-12-39)24-17-32-30-29(24)31(34-19-33-30)36-23-9-10-26-22(14-23)16-35-38(26)18-20-6-4-3-5-7-20/h2-11,14-17,19,39H,1,12-13,18H2,(H,37,40)(H2,32,33,34,36).
What are the key properties of N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide?
N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide has a molecular weight of 545.60 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 162655895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).