1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone

C24H25N7O — CID 164619797

IUPAC1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIInChI=1S/C24H25N7O/c1-17(32)30-11-4-12-31(14-13-30)19-6-2-5-18(15-19)28-24-26-10-8-22(29-24)21-16-27-23-20(21)7-3-9-25-23/h2-3,5-10,15-16H,4,11-14H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyJISLYHZGPUPOHU-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.82
Rot. Bonds4

About 1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone

1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 164619797) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone
PubChem CID164619797
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIInChI=1S/C24H25N7O/c1-17(32)30-11-4-12-31(14-13-30)19-6-2-5-18(15-19)28-24-26-10-8-22(29-24)21-16-27-23-20(21)7-3-9-25-23/h2-3,5-10,15-16H,4,11-14H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyJISLYHZGPUPOHU-UHFFFAOYSA-N
XLogP3.82
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone (CID 164619797) is 1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1.
What is the InChIKey of 1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is JISLYHZGPUPOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-17(32)30-11-4-12-31(14-13-30)19-6-2-5-18(15-19)28-24-26-10-8-22(29-24)21-16-27-23-20(21)7-3-9-25-23/h2-3,5-10,15-16H,4,11-14H2,1H3,(H,25,27)(H,26,28,29).
What are the key properties of 1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 427.51 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 164619797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).