2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one

C26H34ClN5O2 — CID 68783106

IUPAC2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2c(OC(C)C)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H34ClN5O2/c1-17(2)29-15-22(19-5-7-20(27)8-6-19)26(33)32-13-11-31(12-14-32)24-21-9-10-28-25(21)30-16-23(24)34-18(3)4/h5-10,16-18,22,29H,11-15H2,1-4H3,(H,28,30)
InChIKeyRTERFVWFOYBOIR-UHFFFAOYSA-N
MW484.04 g/mol
LogP4.43
Rot. Bonds8

About 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 68783106) has the molecular formula C26H34ClN5O2 and a molecular weight of 484.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID68783106
Molecular FormulaC26H34ClN5O2
Molecular Weight484.04 g/mol
Exact Mass483.24
IUPAC Name2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2c(OC(C)C)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H34ClN5O2/c1-17(2)29-15-22(19-5-7-20(27)8-6-19)26(33)32-13-11-31(12-14-32)24-21-9-10-28-25(21)30-16-23(24)34-18(3)4/h5-10,16-18,22,29H,11-15H2,1-4H3,(H,28,30)
InChIKeyRTERFVWFOYBOIR-UHFFFAOYSA-N
XLogP4.43
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (CID 68783106) is 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one is CC(C)NCC(C(=O)N1CCN(c2c(OC(C)C)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is RTERFVWFOYBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O2/c1-17(2)29-15-22(19-5-7-20(27)8-6-19)26(33)32-13-11-31(12-14-32)24-21-9-10-28-25(21)30-16-23(24)34-18(3)4/h5-10,16-18,22,29H,11-15H2,1-4H3,(H,28,30).
What are the key properties of 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 484.04 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 68783106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).