2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate

C28H27N9O2 — CID 45483691

IUPAC2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate
SMILESCCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCn1ccnc1
InChIInChI=1S/C28H27N9O2/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(38)39-13-12-36-11-10-29-18-36)33-21-8-9-23-20(14-21)15-32-37(23)16-19-6-4-3-5-7-19/h3-11,14-15,17-18,27H,2,12-13,16H2,1H3,(H,30,31,33)(H,34,35,38)
InChIKeyRWAFVRRIJKQZIU-UHFFFAOYSA-N
MW521.59 g/mol
LogP4.00
Rot. Bonds7

About 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate

2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate (PubChem CID 45483691) has the molecular formula C28H27N9O2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate.

Molecular Properties

Compound Name2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate
PubChem CID45483691
Molecular FormulaC28H27N9O2
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate
SMILESCCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCn1ccnc1
InChIInChI=1S/C28H27N9O2/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(38)39-13-12-36-11-10-29-18-36)33-21-8-9-23-20(14-21)15-32-37(23)16-19-6-4-3-5-7-19/h3-11,14-15,17-18,27H,2,12-13,16H2,1H3,(H,30,31,33)(H,34,35,38)
InChIKeyRWAFVRRIJKQZIU-UHFFFAOYSA-N
XLogP4.00
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate?
The IUPAC name of 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate (CID 45483691) is 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate.
What is the SMILES notation for 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate?
The canonical SMILES for 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate is CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCn1ccnc1.
What is the InChIKey of 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate?
The InChIKey is RWAFVRRIJKQZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O2/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(38)39-13-12-36-11-10-29-18-36)33-21-8-9-23-20(14-21)15-32-37(23)16-19-6-4-3-5-7-19/h3-11,14-15,17-18,27H,2,12-13,16H2,1H3,(H,30,31,33)(H,34,35,38).
What are the key properties of 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate?
2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate has a molecular weight of 521.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate is sourced from PubChem (CID 45483691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).