N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide

C26H27N9O — CID 57336130

IUPACN-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide
SMILESCC(=O)NCCCN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIInChI=1S/C26H27N9O/c1-17(36)28-9-6-10-35(20-7-4-3-5-8-20)24-12-23(32-26(27)33-24)22-15-30-25-21(22)11-18(13-29-25)19-14-31-34(2)16-19/h3-5,7-8,11-16H,6,9-10H2,1-2H3,(H,28,36)(H,29,30)(H2,27,32,33)
InChIKeyZCXSQDZQGBBFLV-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.67
Rot. Bonds8

About N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide

N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide (PubChem CID 57336130) has the molecular formula C26H27N9O and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide
PubChem CID57336130
Molecular FormulaC26H27N9O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC NameN-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide
SMILESCC(=O)NCCCN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIInChI=1S/C26H27N9O/c1-17(36)28-9-6-10-35(20-7-4-3-5-8-20)24-12-23(32-26(27)33-24)22-15-30-25-21(22)11-18(13-29-25)19-14-31-34(2)16-19/h3-5,7-8,11-16H,6,9-10H2,1-2H3,(H,28,36)(H,29,30)(H2,27,32,33)
InChIKeyZCXSQDZQGBBFLV-UHFFFAOYSA-N
XLogP3.67
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide?
The IUPAC name of N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide (CID 57336130) is N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide.
What is the SMILES notation for N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide?
The canonical SMILES for N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide is CC(=O)NCCCN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1.
What is the InChIKey of N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide?
The InChIKey is ZCXSQDZQGBBFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O/c1-17(36)28-9-6-10-35(20-7-4-3-5-8-20)24-12-23(32-26(27)33-24)22-15-30-25-21(22)11-18(13-29-25)19-14-31-34(2)16-19/h3-5,7-8,11-16H,6,9-10H2,1-2H3,(H,28,36)(H,29,30)(H2,27,32,33).
What are the key properties of N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide?
N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide has a molecular weight of 481.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide is sourced from PubChem (CID 57336130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).