N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine

C29H28N6S — CID 145246512

About N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine

N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine (PubChem CID 145246512) has the molecular formula C29H28N6S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
• PubChem CID: 145246512
• Molecular Formula: C29H28N6S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.21
• IUPAC Name: N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
• SMILES: C=C(CC)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(-c5ccc(C)s5)ccnc4[nH]3)n[nH]/c2=C/C)c1
• InChI: InChI=1S/C29H28N6S/c1-6-18(4)32-21-13-20(15-30-16-21)17(3)12-24-25(7-2)34-35-28(24)26-14-23-22(10-11-31-29(23)33-26)27-9-8-19(5)36-27/h7-16,32,34H,3-4,6H2,1-2,5H3,(H,31,33)/b24-12+,25-7+
• InChIKey: PWSHIWURASUTRV-PNJHZIMQSA-N
• XLogP: 6.01
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

The IUPAC name of N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine (CID 145246512) is N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine.

What is the SMILES notation for N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

The canonical SMILES for N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine is C=C(CC)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(-c5ccc(C)s5)ccnc4[nH]3)n[nH]/c2=C/C)c1.

What is the InChIKey of N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

The InChIKey is PWSHIWURASUTRV-PNJHZIMQSA-N. The full InChI is InChI=1S/C29H28N6S/c1-6-18(4)32-21-13-20(15-30-16-21)17(3)12-24-25(7-2)34-35-28(24)26-14-23-22(10-11-31-29(23)33-26)27-9-8-19(5)36-27/h7-16,32,34H,3-4,6H2,1-2,5H3,(H,31,33)/b24-12+,25-7+.

What are the key properties of N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine has a molecular weight of 492.65 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine is sourced from PubChem (CID 145246512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).