4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde

C23H28N8O2 — CID 89292784

IUPAC4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde
SMILESNc1cc(-c2ccnc(-c3cnc(N4CCCOCC4)nc3)c2)[nH]c1N1CCN(C=O)CC1
InChIInChI=1S/C23H28N8O2/c24-19-13-21(28-22(19)30-7-5-29(16-32)6-8-30)17-2-3-25-20(12-17)18-14-26-23(27-15-18)31-4-1-10-33-11-9-31/h2-3,12-16,28H,1,4-11,24H2
InChIKeyBBFAERIWAMSTSZ-UHFFFAOYSA-N
MW448.53 g/mol
LogP1.62
Rot. Bonds5

About 4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde

4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde (PubChem CID 89292784) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde
PubChem CID89292784
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde
SMILESNc1cc(-c2ccnc(-c3cnc(N4CCCOCC4)nc3)c2)[nH]c1N1CCN(C=O)CC1
InChIInChI=1S/C23H28N8O2/c24-19-13-21(28-22(19)30-7-5-29(16-32)6-8-30)17-2-3-25-20(12-17)18-14-26-23(27-15-18)31-4-1-10-33-11-9-31/h2-3,12-16,28H,1,4-11,24H2
InChIKeyBBFAERIWAMSTSZ-UHFFFAOYSA-N
XLogP1.62
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde (CID 89292784) is 4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde is Nc1cc(-c2ccnc(-c3cnc(N4CCCOCC4)nc3)c2)[nH]c1N1CCN(C=O)CC1.
What is the InChIKey of 4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde?
The InChIKey is BBFAERIWAMSTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c24-19-13-21(28-22(19)30-7-5-29(16-32)6-8-30)17-2-3-25-20(12-17)18-14-26-23(27-15-18)31-4-1-10-33-11-9-31/h2-3,12-16,28H,1,4-11,24H2.
What are the key properties of 4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde?
4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde has a molecular weight of 448.53 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-[2-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 89292784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).