1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C23H23N5O2 — CID 162664385

IUPAC1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2cc(-c3cc4ccccc4o3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H23N5O2/c1-2-20(29)27-9-7-15(8-10-27)12-28-13-17(21-22(24)25-14-26-23(21)28)19-11-16-5-3-4-6-18(16)30-19/h2-6,11,13-15H,1,7-10,12H2,(H2,24,25,26)
InChIKeySMHUAYQUIBFNFU-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.85
Rot. Bonds4

About 1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162664385) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID162664385
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2cc(-c3cc4ccccc4o3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H23N5O2/c1-2-20(29)27-9-7-15(8-10-27)12-28-13-17(21-22(24)25-14-26-23(21)28)19-11-16-5-3-4-6-18(16)30-19/h2-6,11,13-15H,1,7-10,12H2,(H2,24,25,26)
InChIKeySMHUAYQUIBFNFU-UHFFFAOYSA-N
XLogP3.85
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 162664385) is 1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cn2cc(-c3cc4ccccc4o3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SMHUAYQUIBFNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-20(29)27-9-7-15(8-10-27)12-28-13-17(21-22(24)25-14-26-23(21)28)19-11-16-5-3-4-6-18(16)30-19/h2-6,11,13-15H,1,7-10,12H2,(H2,24,25,26).
What are the key properties of 1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 401.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-5-(1-benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162664385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).