3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide

C24H24N8O — CID 90392450

IUPAC3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide
SMILES[H]/N=C/C(=C\C)c1cnc2[nH]cc(-c3cc(N(CCC(N)=O)c4ccccc4)nc(N)n3)c2c1
InChIInChI=1S/C24H24N8O/c1-2-15(12-25)16-10-18-19(14-29-23(18)28-13-16)20-11-22(31-24(27)30-20)32(9-8-21(26)33)17-6-4-3-5-7-17/h2-7,10-14,25H,8-9H2,1H3,(H2,26,33)(H,28,29)(H2,27,30,31)/b15-2+,25-12+
InChIKeyWDDHMEFTUYSKPW-GWEUDHSCSA-N
MW440.51 g/mol
LogP3.67
Rot. Bonds8

About 3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide

3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide (PubChem CID 90392450) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide
PubChem CID90392450
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide
SMILES[H]/N=C/C(=C\C)c1cnc2[nH]cc(-c3cc(N(CCC(N)=O)c4ccccc4)nc(N)n3)c2c1
InChIInChI=1S/C24H24N8O/c1-2-15(12-25)16-10-18-19(14-29-23(18)28-13-16)20-11-22(31-24(27)30-20)32(9-8-21(26)33)17-6-4-3-5-7-17/h2-7,10-14,25H,8-9H2,1H3,(H2,26,33)(H,28,29)(H2,27,30,31)/b15-2+,25-12+
InChIKeyWDDHMEFTUYSKPW-GWEUDHSCSA-N
XLogP3.67
TPSA150.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide?
The IUPAC name of 3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide (CID 90392450) is 3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide.
What is the SMILES notation for 3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide?
The canonical SMILES for 3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide is [H]/N=C/C(=C\C)c1cnc2[nH]cc(-c3cc(N(CCC(N)=O)c4ccccc4)nc(N)n3)c2c1.
What is the InChIKey of 3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide?
The InChIKey is WDDHMEFTUYSKPW-GWEUDHSCSA-N. The full InChI is InChI=1S/C24H24N8O/c1-2-15(12-25)16-10-18-19(14-29-23(18)28-13-16)20-11-22(31-24(27)30-20)32(9-8-21(26)33)17-6-4-3-5-7-17/h2-7,10-14,25H,8-9H2,1H3,(H2,26,33)(H,28,29)(H2,27,30,31)/b15-2+,25-12+.
What are the key properties of 3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide?
3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide has a molecular weight of 440.51 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-amino-6-[5-[(Z)-1-iminobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide is sourced from PubChem (CID 90392450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).