(4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C26H30N8O — CID 166630826

IUPAC(4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C26H30N8O/c1-4-32-12-14-33(15-13-32)25(35)19-7-8-23(29-16-19)31-26-28-11-9-22(30-26)21-17-34(18(2)3)24-20(21)6-5-10-27-24/h5-11,16-18H,4,12-15H2,1-3H3,(H,28,29,30,31)
InChIKeyRDLLMXCIBZYDEZ-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.99
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

(4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 166630826) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID166630826
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name(4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C26H30N8O/c1-4-32-12-14-33(15-13-32)25(35)19-7-8-23(29-16-19)31-26-28-11-9-22(30-26)21-17-34(18(2)3)24-20(21)6-5-10-27-24/h5-11,16-18H,4,12-15H2,1-3H3,(H,28,29,30,31)
InChIKeyRDLLMXCIBZYDEZ-UHFFFAOYSA-N
XLogP3.99
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 166630826) is (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is CCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is RDLLMXCIBZYDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O/c1-4-32-12-14-33(15-13-32)25(35)19-7-8-23(29-16-19)31-26-28-11-9-22(30-26)21-17-34(18(2)3)24-20(21)6-5-10-27-24/h5-11,16-18H,4,12-15H2,1-3H3,(H,28,29,30,31).
What are the key properties of (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
(4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 470.58 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 166630826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).